(5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol

C18H23N3O — CID 88858949

IUPAC(5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol
SMILES[C-]#[N+]C1=C(O)C2(CCCC2)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C18H23N3O/c1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17/h11,14,22H,4-10H2,1,3H3/t14-,17+/m1/s1
InChIKeyMFCDDJCNUSQIAQ-PBHICJAKSA-N
MW297.40 g/mol
LogP3.89
Rot. Bonds

About (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol

(5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol (PubChem CID 88858949) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol.

Molecular Properties

Compound Name(5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol
PubChem CID88858949
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol
SMILES[C-]#[N+]C1=C(O)C2(CCCC2)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C18H23N3O/c1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17/h11,14,22H,4-10H2,1,3H3/t14-,17+/m1/s1
InChIKeyMFCDDJCNUSQIAQ-PBHICJAKSA-N
XLogP3.89
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol?
The IUPAC name of (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol (CID 88858949) is (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol.
What is the SMILES notation for (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol?
The canonical SMILES for (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol is [C-]#[N+]C1=C(O)C2(CCCC2)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1.
What is the InChIKey of (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol?
The InChIKey is MFCDDJCNUSQIAQ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H23N3O/c1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17/h11,14,22H,4-10H2,1,3H3/t14-,17+/m1/s1.
What are the key properties of (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol?
(5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol has a molecular weight of 297.40 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-isocyano-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-7-ol is sourced from PubChem (CID 88858949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).