methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

About methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 158957079) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
PubChem CID	158957079
Molecular Formula	C28H30ClN3O4
Molecular Weight	508.02 g/mol
Exact Mass	507.19
IUPAC Name	methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
SMILES	COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)c1
InChI	InChI=1S/C28H30ClN3O4/c1-32(17-20-13-24(15-30-14-20)28(35)36-2)27(34)21-6-3-18(4-7-21)11-19-5-8-22(12-19)26(33)23-9-10-25(29)31-16-23/h3-4,6-7,9-10,13-16,19,22,26,33H,5,8,11-12,17H2,1-2H3/t19-,22-,26-/m0/s1
InChIKey	JMDHVXJPLIYVMH-NHZRIVAWSA-N
XLogP	4.88
TPSA	92.62 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 158957079) is methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]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)c4ccc(Cl)nc4)C3)cc2)c1.

What is the InChIKey of methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The InChIKey is JMDHVXJPLIYVMH-NHZRIVAWSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-32(17-20-13-24(15-30-14-20)28(35)36-2)27(34)21-6-3-18(4-7-21)11-19-5-8-22(12-19)26(33)23-9-10-25(29)31-16-23/h3-4,6-7,9-10,13-16,19,22,26,33H,5,8,11-12,17H2,1-2H3/t19-,22-,26-/m0/s1.

What are the key properties of methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158957079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).