(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol

C30H53ClN2O2 — CID 143524707

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol
SMILESCC1CCC(C2CCCC(C(O)N[C@H](C(C)C)C(O)N3CCC(C4C=CC(Cl)CC4)CC3)C2)CC1
InChIInChI=1S/C30H53ClN2O2/c1-20(2)28(30(35)33-17-15-24(16-18-33)22-11-13-27(31)14-12-22)32-29(34)26-6-4-5-25(19-26)23-9-7-21(3)8-10-23/h11,13,20-30,32,34-35H,4-10,12,14-19H2,1-3H3/t21?,22?,23?,25?,26?,27?,28-,29?,30?/m1/s1
InChIKeyINBNSLLQGDOGTE-NXAJLENCSA-N
MW509.22 g/mol
LogP6.16
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol (PubChem CID 143524707) has the molecular formula C30H53ClN2O2 and a molecular weight of 509.22 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol
PubChem CID143524707
Molecular FormulaC30H53ClN2O2
Molecular Weight509.22 g/mol
Exact Mass508.38
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol
SMILESCC1CCC(C2CCCC(C(O)N[C@H](C(C)C)C(O)N3CCC(C4C=CC(Cl)CC4)CC3)C2)CC1
InChIInChI=1S/C30H53ClN2O2/c1-20(2)28(30(35)33-17-15-24(16-18-33)22-11-13-27(31)14-12-22)32-29(34)26-6-4-5-25(19-26)23-9-7-21(3)8-10-23/h11,13,20-30,32,34-35H,4-10,12,14-19H2,1-3H3/t21?,22?,23?,25?,26?,27?,28-,29?,30?/m1/s1
InChIKeyINBNSLLQGDOGTE-NXAJLENCSA-N
XLogP6.16
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol (CID 143524707) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol is CC1CCC(C2CCCC(C(O)N[C@H](C(C)C)C(O)N3CCC(C4C=CC(Cl)CC4)CC3)C2)CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol?
The InChIKey is INBNSLLQGDOGTE-NXAJLENCSA-N. The full InChI is InChI=1S/C30H53ClN2O2/c1-20(2)28(30(35)33-17-15-24(16-18-33)22-11-13-27(31)14-12-22)32-29(34)26-6-4-5-25(19-26)23-9-7-21(3)8-10-23/h11,13,20-30,32,34-35H,4-10,12,14-19H2,1-3H3/t21?,22?,23?,25?,26?,27?,28-,29?,30?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol has a molecular weight of 509.22 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-2-[[hydroxy-[3-(4-methylcyclohexyl)cyclohexyl]methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 143524707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).