(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C28H34ClN5O3 — CID 67115023

IUPAC(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCCC4)ccn3)CC2)ccc1Cl
InChIInChI=1S/C28H34ClN5O3/c1-19-16-20(4-5-23(19)29)18-32-14-9-22(10-15-32)34-24(6-7-26(34)35)27(36)31-25-17-21(8-11-30-25)28(37)33-12-2-3-13-33/h4-5,8,11,16-17,22,24H,2-3,6-7,9-10,12-15,18H2,1H3,(H,30,31,36)/t24-/m1/s1
InChIKeyVFUAKEBITBBJCN-XMMPIXPASA-N
MW524.07 g/mol
LogP3.87
Rot. Bonds6

About (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 67115023) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID67115023
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCCC4)ccn3)CC2)ccc1Cl
InChIInChI=1S/C28H34ClN5O3/c1-19-16-20(4-5-23(19)29)18-32-14-9-22(10-15-32)34-24(6-7-26(34)35)27(36)31-25-17-21(8-11-30-25)28(37)33-12-2-3-13-33/h4-5,8,11,16-17,22,24H,2-3,6-7,9-10,12-15,18H2,1H3,(H,30,31,36)/t24-/m1/s1
InChIKeyVFUAKEBITBBJCN-XMMPIXPASA-N
XLogP3.87
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 67115023) is (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide is Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCCC4)ccn3)CC2)ccc1Cl.
What is the InChIKey of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is VFUAKEBITBBJCN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-19-16-20(4-5-23(19)29)18-32-14-9-22(10-15-32)34-24(6-7-26(34)35)27(36)31-25-17-21(8-11-30-25)28(37)33-12-2-3-13-33/h4-5,8,11,16-17,22,24H,2-3,6-7,9-10,12-15,18H2,1H3,(H,30,31,36)/t24-/m1/s1.
What are the key properties of (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-5-oxo-N-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).