(5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C31H32N4O — CID 156685495

IUPAC(5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(N(C)C4CCC4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H32N4O/c1-20-26-18-17-25-29(31(26,2)19-27(32-3)28(20)36)35(33-30(25)34(4)23-11-8-12-23)24-15-13-22(14-16-24)21-9-6-5-7-10-21/h5-7,9-10,13-16,19-20,23,26H,8,11-12,17-18H2,1-2,4H3/t20-,26-,31-/m1/s1
InChIKeyZNPKUPQRDFHOBD-SBAIMNNOSA-N
MW476.62 g/mol
LogP6.37
Rot. Bonds4

About (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685495) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685495
Molecular FormulaC31H32N4O
Molecular Weight476.62 g/mol
Exact Mass476.26
IUPAC Name(5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(N(C)C4CCC4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H32N4O/c1-20-26-18-17-25-29(31(26,2)19-27(32-3)28(20)36)35(33-30(25)34(4)23-11-8-12-23)24-15-13-22(14-16-24)21-9-6-5-7-10-21/h5-7,9-10,13-16,19-20,23,26H,8,11-12,17-18H2,1-2,4H3/t20-,26-,31-/m1/s1
InChIKeyZNPKUPQRDFHOBD-SBAIMNNOSA-N
XLogP6.37
TPSA42.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685495) is (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(N(C)C4CCC4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is ZNPKUPQRDFHOBD-SBAIMNNOSA-N. The full InChI is InChI=1S/C31H32N4O/c1-20-26-18-17-25-29(31(26,2)19-27(32-3)28(20)36)35(33-30(25)34(4)23-11-8-12-23)24-15-13-22(14-16-24)21-9-6-5-7-10-21/h5-7,9-10,13-16,19-20,23,26H,8,11-12,17-18H2,1-2,4H3/t20-,26-,31-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 476.62 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-[cyclobutyl(methyl)amino]-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).