(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C128H111FN16O4 — CID 158840780

IUPAC(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(C)cc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(N(C)C)cc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C34H32N4O.C33H29N3O.C31H26N4O.C30H24FN5O/c1-22-29-20-19-28-31(25-9-7-6-8-10-25)36-38(33(28)34(29,2)21-30(35-3)32(22)39)27-17-13-24(14-18-27)23-11-15-26(16-12-23)37(4)5;1-21-10-12-23(13-11-21)24-14-16-26(17-15-24)36-32-27(30(35-36)25-8-6-5-7-9-25)18-19-28-22(2)31(37)29(34-4)20-33(28,32)3;1-20-25-17-16-24-28(26-11-7-8-18-33-26)34-35(30(24)31(25,2)19-27(32-3)29(20)36)23-14-12-22(13-15-23)21-9-5-4-6-10-21;1-18-24-12-11-23-27(25-6-4-5-13-34-25)35-36(29(23)30(24,2)15-26(32-3)28(18)37)22-9-7-19(8-10-22)20-14-21(31)17-33-16-20/h6-18,21-22,29H,19-20H2,1-2,4-5H3;5-17,20,22,28H,18-19H2,1-3H3;4-15,18-20,25H,16-17H2,1-2H3;4-10,13-18,24H,11-12H2,1-2H3/t22-,29-,34-;22-,28-,33-;20-,25-,31-;18-,24-,30-/m1111/s1
InChIKeyIYFFJAYMLHDYIY-STUJSEBPSA-N
MW1956.40 g/mol
LogP26.89
Rot. Bonds13

About (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 158840780) has the molecular formula C128H111FN16O4 and a molecular weight of 1956.40 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID158840780
Molecular FormulaC128H111FN16O4
Molecular Weight1956.40 g/mol
Exact Mass1954.90
IUPAC Name(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(C)cc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(N(C)C)cc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C34H32N4O.C33H29N3O.C31H26N4O.C30H24FN5O/c1-22-29-20-19-28-31(25-9-7-6-8-10-25)36-38(33(28)34(29,2)21-30(35-3)32(22)39)27-17-13-24(14-18-27)23-11-15-26(16-12-23)37(4)5;1-21-10-12-23(13-11-21)24-14-16-26(17-15-24)36-32-27(30(35-36)25-8-6-5-7-9-25)18-19-28-22(2)31(37)29(34-4)20-33(28,32)3;1-20-25-17-16-24-28(26-11-7-8-18-33-26)34-35(30(24)31(25,2)19-27(32-3)29(20)36)23-14-12-22(13-15-23)21-9-5-4-6-10-21;1-18-24-12-11-23-27(25-6-4-5-13-34-25)35-36(29(23)30(24,2)15-26(32-3)28(18)37)22-9-7-19(8-10-22)20-14-21(31)17-33-16-20/h6-18,21-22,29H,19-20H2,1-2,4-5H3;5-17,20,22,28H,18-19H2,1-3H3;4-15,18-20,25H,16-17H2,1-2H3;4-10,13-18,24H,11-12H2,1-2H3/t22-,29-,34-;22-,28-,33-;20-,25-,31-;18-,24-,30-/m1111/s1
InChIKeyIYFFJAYMLHDYIY-STUJSEBPSA-N
XLogP26.89
TPSA198.91 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001956.40
LogP ≤ 526.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 158840780) is (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(C)cc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccc(N(C)C)cc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is IYFFJAYMLHDYIY-STUJSEBPSA-N. The full InChI is InChI=1S/C34H32N4O.C33H29N3O.C31H26N4O.C30H24FN5O/c1-22-29-20-19-28-31(25-9-7-6-8-10-25)36-38(33(28)34(29,2)21-30(35-3)32(22)39)27-17-13-24(14-18-27)23-11-15-26(16-12-23)37(4)5;1-21-10-12-23(13-11-21)24-14-16-26(17-15-24)36-32-27(30(35-36)25-8-6-5-7-9-25)18-19-28-22(2)31(37)29(34-4)20-33(28,32)3;1-20-25-17-16-24-28(26-11-7-8-18-33-26)34-35(30(24)31(25,2)19-27(32-3)29(20)36)23-14-12-22(13-15-23)21-9-5-4-6-10-21;1-18-24-12-11-23-27(25-6-4-5-13-34-25)35-36(29(23)30(24,2)15-26(32-3)28(18)37)22-9-7-19(8-10-22)20-14-21(31)17-33-16-20/h6-18,21-22,29H,19-20H2,1-2,4-5H3;5-17,20,22,28H,18-19H2,1-3H3;4-15,18-20,25H,16-17H2,1-2H3;4-10,13-18,24H,11-12H2,1-2H3/t22-,29-,34-;22-,28-,33-;20-,25-,31-;18-,24-,30-/m1111/s1.
What are the key properties of (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1956.40 g/mol, XLogP of 26.89, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-[4-[4-(dimethylamino)phenyl]phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(4-methylphenyl)phenyl]-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 158840780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).