(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol

C33H57ClN2O3 — CID 143524979

IUPAC(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol
SMILESCC(O)NC1CCCC(C2CCCC(C(O)N[C@H](C(C)C)C(O)CC3CCC(C4C=CC(Cl)=CC4)CC3)C2)C1
InChIInChI=1S/C33H57ClN2O3/c1-21(2)32(31(38)18-23-10-12-24(13-11-23)25-14-16-29(34)17-15-25)36-33(39)28-8-4-6-26(19-28)27-7-5-9-30(20-27)35-22(3)37/h14,16-17,21-28,30-33,35-39H,4-13,15,18-20H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,30?,31?,32-,33?/m1/s1
InChIKeyVEXRJHSJTWJTRO-JSEDIZSISA-N
MW565.28 g/mol
LogP6.47
Rot. Bonds11

About (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol

(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol (PubChem CID 143524979) has the molecular formula C33H57ClN2O3 and a molecular weight of 565.28 g/mol. Its IUPAC name is (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol
PubChem CID143524979
Molecular FormulaC33H57ClN2O3
Molecular Weight565.28 g/mol
Exact Mass564.41
IUPAC Name(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol
SMILESCC(O)NC1CCCC(C2CCCC(C(O)N[C@H](C(C)C)C(O)CC3CCC(C4C=CC(Cl)=CC4)CC3)C2)C1
InChIInChI=1S/C33H57ClN2O3/c1-21(2)32(31(38)18-23-10-12-24(13-11-23)25-14-16-29(34)17-15-25)36-33(39)28-8-4-6-26(19-28)27-7-5-9-30(20-27)35-22(3)37/h14,16-17,21-28,30-33,35-39H,4-13,15,18-20H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,30?,31?,32-,33?/m1/s1
InChIKeyVEXRJHSJTWJTRO-JSEDIZSISA-N
XLogP6.47
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.28
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol with MolForge

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Related Compounds

CID 143524680
CID 143524680
CID 162543110
CID 162543110
CID 143524635
CID 143524635
CID 143524928
CID 143524928
CID 164090281
CID 164090281

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol?
The IUPAC name of (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol (CID 143524979) is (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol.
What is the SMILES notation for (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol?
The canonical SMILES for (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol is CC(O)NC1CCCC(C2CCCC(C(O)N[C@H](C(C)C)C(O)CC3CCC(C4C=CC(Cl)=CC4)CC3)C2)C1.
What is the InChIKey of (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol?
The InChIKey is VEXRJHSJTWJTRO-JSEDIZSISA-N. The full InChI is InChI=1S/C33H57ClN2O3/c1-21(2)32(31(38)18-23-10-12-24(13-11-23)25-14-16-29(34)17-15-25)36-33(39)28-8-4-6-26(19-28)27-7-5-9-30(20-27)35-22(3)37/h14,16-17,21-28,30-33,35-39H,4-13,15,18-20H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,30?,31?,32-,33?/m1/s1.
What are the key properties of (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol?
(3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol has a molecular weight of 565.28 g/mol, XLogP of 6.47, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-3-[[hydroxy-[3-[3-(1-hydroxyethylamino)cyclohexyl]cyclohexyl]methyl]amino]-4-methylpentan-2-ol is sourced from PubChem (CID 143524979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).