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

C27H35ClN2O — CID 102481295

IUPAC(1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESC[C@H]1[C@H]2C(=NN1c1ccc(Cl)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C27H35ClN2O/c1-16-25-24(29-30(16)19-7-5-18(28)6-8-19)15-23-21-9-4-17-14-20(31)10-12-26(17,2)22(21)11-13-27(23,25)3/h4-8,16,20-23,25,31H,9-15H2,1-3H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1
InChIKeyVFXWYYQTNPVBIW-XLHAFHAMSA-N
MW439.04 g/mol
LogP6.45
Rot. Bonds1

About (1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-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-(4-chlorophenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (PubChem CID 102481295) has the molecular formula C27H35ClN2O and a molecular weight of 439.04 g/mol. Its IUPAC name is (1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-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-(4-chlorophenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
PubChem CID102481295
Molecular FormulaC27H35ClN2O
Molecular Weight439.04 g/mol
Exact Mass438.24
IUPAC Name(1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
SMILESC[C@H]1[C@H]2C(=NN1c1ccc(Cl)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C27H35ClN2O/c1-16-25-24(29-30(16)19-7-5-18(28)6-8-19)15-23-21-9-4-17-14-20(31)10-12-26(17,2)22(21)11-13-27(23,25)3/h4-8,16,20-23,25,31H,9-15H2,1-3H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1
InChIKeyVFXWYYQTNPVBIW-XLHAFHAMSA-N
XLogP6.45
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 56.45
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-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (CID 102481295) is (1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is C[C@H]1[C@H]2C(=NN1c1ccc(Cl)cc1)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of (1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-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 VFXWYYQTNPVBIW-XLHAFHAMSA-N. The full InChI is InChI=1S/C27H35ClN2O/c1-16-25-24(29-30(16)19-7-5-18(28)6-8-19)15-23-21-9-4-17-14-20(31)10-12-26(17,2)22(21)11-13-27(23,25)3/h4-8,16,20-23,25,31H,9-15H2,1-3H3/t16-,20-,21+,22-,23-,25-,26-,27-/m0/s1.
What are the key properties of (1S,2S,7S,8S,9S,12S,13R,16S)-6-(4-chlorophenyl)-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-(4-chlorophenyl)-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 439.04 g/mol, XLogP of 6.45, 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-(4-chlorophenyl)-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 102481295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).