(5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C24H25N7O — CID 88858815

IUPAC(5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnn(Cc5ccccc5)n4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H25N7O/c1-23(2)18-12-11-16-19(22-26-29-31(28-22)14-15-9-7-6-8-10-15)30(5)27-20(16)24(18,3)13-17(25-4)21(23)32/h6-10,13,18H,11-12,14H2,1-3,5H3/t18-,24-/m0/s1
InChIKeyFDTUNDPFAVOFQD-UUOWRZLLSA-N
MW427.51 g/mol
LogP3.35
Rot. Bonds3

About (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858815) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858815
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name(5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnn(Cc5ccccc5)n4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H25N7O/c1-23(2)18-12-11-16-19(22-26-29-31(28-22)14-15-9-7-6-8-10-15)30(5)27-20(16)24(18,3)13-17(25-4)21(23)32/h6-10,13,18H,11-12,14H2,1-3,5H3/t18-,24-/m0/s1
InChIKeyFDTUNDPFAVOFQD-UUOWRZLLSA-N
XLogP3.35
TPSA82.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858815) is (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnn(Cc5ccccc5)n4)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is FDTUNDPFAVOFQD-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H25N7O/c1-23(2)18-12-11-16-19(22-26-29-31(28-22)14-15-9-7-6-8-10-15)30(5)27-20(16)24(18,3)13-17(25-4)21(23)32/h6-10,13,18H,11-12,14H2,1-3,5H3/t18-,24-/m0/s1.
What are the key properties of (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 427.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-(2-benzyltetrazol-5-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).