(1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol

C27H45ClN2O — CID 89337047

IUPAC(1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol
SMILESCC(N[C@H](C(C)C)[C@H](O)N1CCC(C2=CC[C@@H](Cl)CC2)CC1)C1CC2=C(CCCC2)C1
InChIInChI=1S/C27H45ClN2O/c1-18(2)26(29-19(3)24-16-22-6-4-5-7-23(22)17-24)27(31)30-14-12-21(13-15-30)20-8-10-25(28)11-9-20/h8,18-19,21,24-27,29,31H,4-7,9-17H2,1-3H3/t19?,25-,26-,27+/m1/s1
InChIKeyMJRCBIWLSQNISY-REVDASOXSA-N
MW449.12 g/mol
LogP6.02
Rot. Bonds7

About (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol

(1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol (PubChem CID 89337047) has the molecular formula C27H45ClN2O and a molecular weight of 449.12 g/mol. Its IUPAC name is (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol
PubChem CID89337047
Molecular FormulaC27H45ClN2O
Molecular Weight449.12 g/mol
Exact Mass448.32
IUPAC Name(1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol
SMILESCC(N[C@H](C(C)C)[C@H](O)N1CCC(C2=CC[C@@H](Cl)CC2)CC1)C1CC2=C(CCCC2)C1
InChIInChI=1S/C27H45ClN2O/c1-18(2)26(29-19(3)24-16-22-6-4-5-7-23(22)17-24)27(31)30-14-12-21(13-15-30)20-8-10-25(28)11-9-20/h8,18-19,21,24-27,29,31H,4-7,9-17H2,1-3H3/t19?,25-,26-,27+/m1/s1
InChIKeyMJRCBIWLSQNISY-REVDASOXSA-N
XLogP6.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.12
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol?
The IUPAC name of (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol (CID 89337047) is (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol?
The canonical SMILES for (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol is CC(N[C@H](C(C)C)[C@H](O)N1CCC(C2=CC[C@@H](Cl)CC2)CC1)C1CC2=C(CCCC2)C1.
What is the InChIKey of (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol?
The InChIKey is MJRCBIWLSQNISY-REVDASOXSA-N. The full InChI is InChI=1S/C27H45ClN2O/c1-18(2)26(29-19(3)24-16-22-6-4-5-7-23(22)17-24)27(31)30-14-12-21(13-15-30)20-8-10-25(28)11-9-20/h8,18-19,21,24-27,29,31H,4-7,9-17H2,1-3H3/t19?,25-,26-,27+/m1/s1.
What are the key properties of (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol?
(1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol has a molecular weight of 449.12 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[4-[(4S)-4-chlorocyclohexen-1-yl]piperidin-1-yl]-2-[1-(2,3,4,5,6,7-hexahydro-1H-inden-2-yl)ethylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 89337047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).