(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide

C39H64N6O4 — CID 67194645

IUPAC(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](C)NC(=O)N1CCCCC1.CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2-c2ccc(C)cc2)C1
InChIInChI=1S/C29H43N3O3.C10H21N3O/c1-22-13-15-24(16-14-22)26-11-5-6-12-27(26)29(34,17-7-8-19-35-4)25-10-9-18-32(21-25)28(33)31-23(2)20-30-3;1-9(8-11-2)12-10(14)13-6-4-3-5-7-13/h5-6,11-16,23,25,30,34H,7-10,17-21H2,1-4H3,(H,31,33);9,11H,3-8H2,1-2H3,(H,12,14)/t23-,25+,29-;9-/m00/s1
InChIKeyIQRSOTMGJYDMIY-KSOAXTJMSA-N
MW680.98 g/mol
LogP5.49
Rot. Bonds14

About (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67194645) has the molecular formula C39H64N6O4 and a molecular weight of 680.98 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID67194645
Molecular FormulaC39H64N6O4
Molecular Weight680.98 g/mol
Exact Mass680.50
IUPAC Name(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](C)NC(=O)N1CCCCC1.CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2-c2ccc(C)cc2)C1
InChIInChI=1S/C29H43N3O3.C10H21N3O/c1-22-13-15-24(16-14-22)26-11-5-6-12-27(26)29(34,17-7-8-19-35-4)25-10-9-18-32(21-25)28(33)31-23(2)20-30-3;1-9(8-11-2)12-10(14)13-6-4-3-5-7-13/h5-6,11-16,23,25,30,34H,7-10,17-21H2,1-4H3,(H,31,33);9,11H,3-8H2,1-2H3,(H,12,14)/t23-,25+,29-;9-/m00/s1
InChIKeyIQRSOTMGJYDMIY-KSOAXTJMSA-N
XLogP5.49
TPSA118.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

3-[1-hydroxy-5-methoxy-1-[2-(3-methylphenyl)phenyl]pentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192406
(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191381
(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194459
(3R)-3-[(1S)-1-[2-(2-chlorophenyl)phenyl]-1,5-dihydroxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 70326651
3-[(1R)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide;(3R)-3-[(1S)-1-(3-chloro-2-methylphenyl)-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 87847381
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67188538
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67191912
(3R)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67192398
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-cyclopentyloxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67189812
(3R)-3-[1-[2-(cyclopropylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 68705977

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67194645) is (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](C)NC(=O)N1CCCCC1.CNC[C@H](C)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2ccccc2-c2ccc(C)cc2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is IQRSOTMGJYDMIY-KSOAXTJMSA-N. The full InChI is InChI=1S/C29H43N3O3.C10H21N3O/c1-22-13-15-24(16-14-22)26-11-5-6-12-27(26)29(34,17-7-8-19-35-4)25-10-9-18-32(21-25)28(33)31-23(2)20-30-3;1-9(8-11-2)12-10(14)13-6-4-3-5-7-13/h5-6,11-16,23,25,30,34H,7-10,17-21H2,1-4H3,(H,31,33);9,11H,3-8H2,1-2H3,(H,12,14)/t23-,25+,29-;9-/m00/s1.
What are the key properties of (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 680.98 g/mol, XLogP of 5.49, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67194645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).