(4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol

C26H43ClN2O2 — CID 58457920

IUPAC(4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol
SMILESCOC1=CCC(CN[C@@H](CN2CC[C@](O)(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C=C1
InChIInChI=1S/C26H43ClN2O2/c1-19(2)24(28-16-20-6-12-23(31-5)13-7-20)17-29-15-14-26(30,25(3,4)18-29)21-8-10-22(27)11-9-21/h6,8,12-13,19-20,22,24,28,30H,7,9-11,14-18H2,1-5H3/t20?,22?,24-,26-/m0/s1
InChIKeyXTYBIAOGSBNRKV-WVXCJSOBSA-N
MW451.10 g/mol
LogP4.89
Rot. Bonds8

About (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol

(4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol (PubChem CID 58457920) has the molecular formula C26H43ClN2O2 and a molecular weight of 451.10 g/mol. Its IUPAC name is (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol
PubChem CID58457920
Molecular FormulaC26H43ClN2O2
Molecular Weight451.10 g/mol
Exact Mass450.30
IUPAC Name(4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol
SMILESCOC1=CCC(CN[C@@H](CN2CC[C@](O)(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C=C1
InChIInChI=1S/C26H43ClN2O2/c1-19(2)24(28-16-20-6-12-23(31-5)13-7-20)17-29-15-14-26(30,25(3,4)18-29)21-8-10-22(27)11-9-21/h6,8,12-13,19-20,22,24,28,30H,7,9-11,14-18H2,1-5H3/t20?,22?,24-,26-/m0/s1
InChIKeyXTYBIAOGSBNRKV-WVXCJSOBSA-N
XLogP4.89
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.10
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol (CID 58457920) is (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol is COC1=CCC(CN[C@@H](CN2CC[C@](O)(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)C=C1.
What is the InChIKey of (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?
The InChIKey is XTYBIAOGSBNRKV-WVXCJSOBSA-N. The full InChI is InChI=1S/C26H43ClN2O2/c1-19(2)24(28-16-20-6-12-23(31-5)13-7-20)17-29-15-14-26(30,25(3,4)18-29)21-8-10-22(27)11-9-21/h6,8,12-13,19-20,22,24,28,30H,7,9-11,14-18H2,1-5H3/t20?,22?,24-,26-/m0/s1.
What are the key properties of (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?
(4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 451.10 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorocyclohexen-1-yl)-1-[(2R)-2-[(4-methoxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 58457920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).