(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol

C19H35NO2 — CID 11404105

IUPAC(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
SMILESCC(C)[C@@]1(O)CC=CCN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1
InChIInChI=1S/C19H35NO2/c1-14(2)19(22)10-6-7-11-20(13-19)18(4,5)16-9-8-15(3)12-17(16)21/h6-7,14-17,21-22H,8-13H2,1-5H3/t15-,16-,17-,19-/m1/s1
InChIKeyVXLFCHYZODPGHN-YWTNHNAXSA-N
MW309.49 g/mol
LogP3.21
Rot. Bonds3

About (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol

(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol (PubChem CID 11404105) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
PubChem CID11404105
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
SMILESCC(C)[C@@]1(O)CC=CCN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1
InChIInChI=1S/C19H35NO2/c1-14(2)19(22)10-6-7-11-20(13-19)18(4,5)16-9-8-15(3)12-17(16)21/h6-7,14-17,21-22H,8-13H2,1-5H3/t15-,16-,17-,19-/m1/s1
InChIKeyVXLFCHYZODPGHN-YWTNHNAXSA-N
XLogP3.21
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol with MolForge

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Related Compounds

(1R,2S,5R)-2-[2-[(3aS,5S,7aS)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10518701
(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10566524
(1R,2S,5R)-2-[2-[(3aR,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10590724
(4aS,8aS)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10662543
(1R,2S,5R)-2-[2-[(3aR,5S,7aS)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10756996
(4aR,8aR)-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 10804684
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatricyclo[8.5.0.03,8]pentadec-13-en-11-ol
CID 11185895
(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
CID 11427289
(3S,4S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4-prop-1-en-2-ylpyrrolidin-3-ol
CID 11759120
(1S,4aR,8R,8aS)-8-ethyl-2-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-1-methyl-1,3,4,4a,5,8-hexahydroisoquinolin-8a-ol
CID 11792094

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol?
The IUPAC name of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol (CID 11404105) is (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol?
The canonical SMILES for (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol is CC(C)[C@@]1(O)CC=CCN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1.
What is the InChIKey of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol?
The InChIKey is VXLFCHYZODPGHN-YWTNHNAXSA-N. The full InChI is InChI=1S/C19H35NO2/c1-14(2)19(22)10-6-7-11-20(13-19)18(4,5)16-9-8-15(3)12-17(16)21/h6-7,14-17,21-22H,8-13H2,1-5H3/t15-,16-,17-,19-/m1/s1.
What are the key properties of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol?
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol has a molecular weight of 309.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol is sourced from PubChem (CID 11404105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).