(5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one

C24H31ClN4O3 — CID 163878084

IUPAC(5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one
SMILESCOc1ccnc(NC(O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C24H31ClN4O3/c1-16-13-17(3-4-20(16)25)15-28-11-8-18(9-12-28)29-21(5-6-23(29)30)24(31)27-22-14-19(32-2)7-10-26-22/h3-4,7,10,13-14,18,21,24,31H,5-6,8-9,11-12,15H2,1-2H3,(H,26,27)/t21-,24?/m1/s1
InChIKeyPQRGKRKUHVNTFF-CILPGNKCSA-N
MW458.99 g/mol
LogP3.44
Rot. Bonds7

About (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one

(5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one (PubChem CID 163878084) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one
PubChem CID163878084
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one
SMILESCOc1ccnc(NC(O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIInChI=1S/C24H31ClN4O3/c1-16-13-17(3-4-20(16)25)15-28-11-8-18(9-12-28)29-21(5-6-23(29)30)24(31)27-22-14-19(32-2)7-10-26-22/h3-4,7,10,13-14,18,21,24,31H,5-6,8-9,11-12,15H2,1-2H3,(H,26,27)/t21-,24?/m1/s1
InChIKeyPQRGKRKUHVNTFF-CILPGNKCSA-N
XLogP3.44
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one (CID 163878084) is (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one is COc1ccnc(NC(O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1.
What is the InChIKey of (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one?
The InChIKey is PQRGKRKUHVNTFF-CILPGNKCSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-16-13-17(3-4-20(16)25)15-28-11-8-18(9-12-28)29-21(5-6-23(29)30)24(31)27-22-14-19(32-2)7-10-26-22/h3-4,7,10,13-14,18,21,24,31H,5-6,8-9,11-12,15H2,1-2H3,(H,26,27)/t21-,24?/m1/s1.
What are the key properties of (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one?
(5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one has a molecular weight of 458.99 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-[hydroxy-[(4-methoxy-2-pyridinyl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 163878084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).