(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol

C29H40N2O — CID 42624913

IUPAC(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESCc1ccc(N2N=C3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)c(C)c1
InChIInChI=1S/C29H40N2O/c1-17-6-9-26(18(2)14-17)31-19(3)27-25(30-31)16-24-22-8-7-20-15-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h6-7,9,14,19,21-24,27,32H,8,10-13,15-16H2,1-5H3/t19-,21-,22+,23-,24-,27-,28-,29-/m0/s1
InChIKeyWRZBNFJCBKPPOZ-OYBGSNHCSA-N
MW432.65 g/mol
LogP6.42
Rot. Bonds1

About (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol

(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (PubChem CID 42624913) has the molecular formula C29H40N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.

Molecular Properties

Compound Name(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
PubChem CID42624913
Molecular FormulaC29H40N2O
Molecular Weight432.65 g/mol
Exact Mass432.31
IUPAC Name(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESCc1ccc(N2N=C3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)c(C)c1
InChIInChI=1S/C29H40N2O/c1-17-6-9-26(18(2)14-17)31-19(3)27-25(30-31)16-24-22-8-7-20-15-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h6-7,9,14,19,21-24,27,32H,8,10-13,15-16H2,1-5H3/t19-,21-,22+,23-,24-,27-,28-,29-/m0/s1
InChIKeyWRZBNFJCBKPPOZ-OYBGSNHCSA-N
XLogP6.42
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (CID 42624913) is (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.
What is the SMILES notation for (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The canonical SMILES for (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is Cc1ccc(N2N=C3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)c(C)c1.
What is the InChIKey of (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
The InChIKey is WRZBNFJCBKPPOZ-OYBGSNHCSA-N. The full InChI is InChI=1S/C29H40N2O/c1-17-6-9-26(18(2)14-17)31-19(3)27-25(30-31)16-24-22-8-7-20-15-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h6-7,9,14,19,21-24,27,32H,8,10-13,15-16H2,1-5H3/t19-,21-,22+,23-,24-,27-,28-,29-/m0/s1.
What are the key properties of (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?
(1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol has a molecular weight of 432.65 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S,9S,12S,13R,16S)-6-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is sourced from PubChem (CID 42624913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).