(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide

C25H31IN4O2 — CID 67115352

IUPAC(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(I)c(C)c3)CC2)c1
InChIInChI=1S/C25H31IN4O2/c1-3-18-8-11-27-23(15-18)28-25(32)22-6-7-24(31)30(22)20-9-12-29(13-10-20)16-19-4-5-21(26)17(2)14-19/h4-5,8,11,14-15,20,22H,3,6-7,9-10,12-13,16H2,1-2H3,(H,27,28,32)/t22-/m1/s1
InChIKeyLRJANLYHXIESHU-JOCHJYFZSA-N
MW546.45 g/mol
LogP4.15
Rot. Bonds6

About (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67115352) has the molecular formula C25H31IN4O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67115352
Molecular FormulaC25H31IN4O2
Molecular Weight546.45 g/mol
Exact Mass546.15
IUPAC Name(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(I)c(C)c3)CC2)c1
InChIInChI=1S/C25H31IN4O2/c1-3-18-8-11-27-23(15-18)28-25(32)22-6-7-24(31)30(22)20-9-12-29(13-10-20)16-19-4-5-21(26)17(2)14-19/h4-5,8,11,14-15,20,22H,3,6-7,9-10,12-13,16H2,1-2H3,(H,27,28,32)/t22-/m1/s1
InChIKeyLRJANLYHXIESHU-JOCHJYFZSA-N
XLogP4.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide (CID 67115352) is (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide is CCc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(I)c(C)c3)CC2)c1.
What is the InChIKey of (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LRJANLYHXIESHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31IN4O2/c1-3-18-8-11-27-23(15-18)28-25(32)22-6-7-24(31)30(22)20-9-12-29(13-10-20)16-19-4-5-21(26)17(2)14-19/h4-5,8,11,14-15,20,22H,3,6-7,9-10,12-13,16H2,1-2H3,(H,27,28,32)/t22-/m1/s1.
What are the key properties of (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 546.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethyl-2-pyridinyl)-1-[1-[(4-iodo-3-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67115352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).