(2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol

C30H38N2O2 — CID 124767945

About (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 124767945) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 124767945
• Molecular Formula: C30H38N2O2
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.29
• IUPAC Name: (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OC[C@@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31
• InChI: InChI=1S/C30H38N2O2/c1-21-8-5-6-13-29(21)34-20-24(33)19-31-16-17-32-27-15-14-23(22-9-3-2-4-10-22)18-26(27)25-11-7-12-28(31)30(25)32/h5-6,8,13-15,18,22,24,28,33H,2-4,7,9-12,16-17,19-20H2,1H3/t24-,28+/m0/s1
• InChIKey: ISIWOFICMJUWIO-RBJSKKJNSA-N
• XLogP: 6.13
• TPSA: 37.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol (CID 124767945) is (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31.

What is the InChIKey of (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is ISIWOFICMJUWIO-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-21-8-5-6-13-29(21)34-20-24(33)19-31-16-17-32-27-15-14-23(22-9-3-2-4-10-22)18-26(27)25-11-7-12-28(31)30(25)32/h5-6,8,13-15,18,22,24,28,33H,2-4,7,9-12,16-17,19-20H2,1H3/t24-,28+/m0/s1.

What are the key properties of (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol?

(2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 458.65 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 124767945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).