methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C29H32N2O4 — CID 157311447

IUPACmethyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1
InChIInChI=1S/C29H32N2O4/c1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23/h3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3/t21-,25-,27+/m0/s1
InChIKeyKULXOAFTAOYOFE-IDNYDCHQSA-N
MW472.59 g/mol
LogP4.83
Rot. Bonds8

About methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 157311447) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
PubChem CID157311447
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namemethyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1
InChIInChI=1S/C29H32N2O4/c1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23/h3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3/t21-,25-,27+/m0/s1
InChIKeyKULXOAFTAOYOFE-IDNYDCHQSA-N
XLogP4.83
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459541
US10112899, Example 236
CID 118648359
US10112899, Example 260
CID 118648442
US10112899, Example 268
CID 118648508
Nicotinic acid, alpha-(p-tolyl)benzyl ester
CID 59194
4-[[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54619213
4-[[[(2S,3R)-8-(cyclopenten-1-yl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54630756
Methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-(3-pyridinylmethyl)-2,5-dihydro-1H-pyrrol-2-YL]benzoate
CID 16429474
5-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl)pyridine-3-carboxylic acid
CID 165800613
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-((E)-oct-4-en-4-yl)nicotinate
CID 156023655
4-[[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54619042
4-[[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54619044

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 157311447) is methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)c1.
What is the InChIKey of methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
The InChIKey is KULXOAFTAOYOFE-IDNYDCHQSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-31(19-22-16-26(18-30-17-22)29(34)35-2)28(33)24-11-8-20(9-12-24)14-21-10-13-25(15-21)27(32)23-6-4-3-5-7-23/h3-9,11-12,16-18,21,25,27,32H,10,13-15,19H2,1-2H3/t21-,25-,27+/m0/s1.
What are the key properties of methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?
methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 157311447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).