(2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol

C32H58ClN3O2 — CID 71170509

IUPAC(2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](NC(O)C1CCC[C@H](C2CCCC[C@@H]2N)C1)C(O)N1CC[C@](C)([C@H]2CC=C(Cl)CC2)C(C)(C)C1
InChIInChI=1S/C32H58ClN3O2/c1-21(2)28(35-29(37)23-10-8-9-22(19-23)26-11-6-7-12-27(26)34)30(38)36-18-17-32(5,31(3,4)20-36)24-13-15-25(33)16-14-24/h15,21-24,26-30,35,37-38H,6-14,16-20,34H2,1-5H3/t22-,23?,24-,26?,27-,28+,29?,30?,32+/m0/s1
InChIKeyNHWXXNJPFNOPLA-JPLCWJFKSA-N
MW552.29 g/mol
LogP6.22
Rot. Bonds8

About (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol

(2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol (PubChem CID 71170509) has the molecular formula C32H58ClN3O2 and a molecular weight of 552.29 g/mol. Its IUPAC name is (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol
PubChem CID71170509
Molecular FormulaC32H58ClN3O2
Molecular Weight552.29 g/mol
Exact Mass551.42
IUPAC Name(2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](NC(O)C1CCC[C@H](C2CCCC[C@@H]2N)C1)C(O)N1CC[C@](C)([C@H]2CC=C(Cl)CC2)C(C)(C)C1
InChIInChI=1S/C32H58ClN3O2/c1-21(2)28(35-29(37)23-10-8-9-22(19-23)26-11-6-7-12-27(26)34)30(38)36-18-17-32(5,31(3,4)20-36)24-13-15-25(33)16-14-24/h15,21-24,26-30,35,37-38H,6-14,16-20,34H2,1-5H3/t22-,23?,24-,26?,27-,28+,29?,30?,32+/m0/s1
InChIKeyNHWXXNJPFNOPLA-JPLCWJFKSA-N
XLogP6.22
TPSA81.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.29
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-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 (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol (CID 71170509) is (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol is CC(C)[C@@H](NC(O)C1CCC[C@H](C2CCCC[C@@H]2N)C1)C(O)N1CC[C@](C)([C@H]2CC=C(Cl)CC2)C(C)(C)C1.
What is the InChIKey of (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol?
The InChIKey is NHWXXNJPFNOPLA-JPLCWJFKSA-N. The full InChI is InChI=1S/C32H58ClN3O2/c1-21(2)28(35-29(37)23-10-8-9-22(19-23)26-11-6-7-12-27(26)34)30(38)36-18-17-32(5,31(3,4)20-36)24-13-15-25(33)16-14-24/h15,21-24,26-30,35,37-38H,6-14,16-20,34H2,1-5H3/t22-,23?,24-,26?,27-,28+,29?,30?,32+/m0/s1.
What are the key properties of (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol?
(2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol has a molecular weight of 552.29 g/mol, XLogP of 6.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(3S)-3-[(2S)-2-aminocyclohexyl]cyclohexyl]-hydroxymethyl]amino]-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3,4-trimethylpiperidin-1-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 71170509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).