6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H40ClN5O2 — CID 72711507

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCCCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIInChI=1S/C29H40ClN5O2/c1-5-15-34-19-25(23-9-7-6-8-10-23)35(29(34)37)24-12-16-33(17-13-24)21(3)11-14-31-28(36)27-20(2)18-26(30)32-22(27)4/h6-10,18,21,24-25H,5,11-17,19H2,1-4H3,(H,31,36)/t21?,25-/m0/s1
InChIKeyDAQIALJXQJYJBM-QBGQUKIHSA-N
MW526.13 g/mol
LogP5.21
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 72711507) has the molecular formula C29H40ClN5O2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID72711507
Molecular FormulaC29H40ClN5O2
Molecular Weight526.13 g/mol
Exact Mass525.29
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCCCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIInChI=1S/C29H40ClN5O2/c1-5-15-34-19-25(23-9-7-6-8-10-23)35(29(34)37)24-12-16-33(17-13-24)21(3)11-14-31-28(36)27-20(2)18-26(30)32-22(27)4/h6-10,18,21,24-25H,5,11-17,19H2,1-4H3,(H,31,36)/t21?,25-/m0/s1
InChIKeyDAQIALJXQJYJBM-QBGQUKIHSA-N
XLogP5.21
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 72711507) is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is CCCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is DAQIALJXQJYJBM-QBGQUKIHSA-N. The full InChI is InChI=1S/C29H40ClN5O2/c1-5-15-34-19-25(23-9-7-6-8-10-23)35(29(34)37)24-12-16-33(17-13-24)21(3)11-14-31-28(36)27-20(2)18-26(30)32-22(27)4/h6-10,18,21,24-25H,5,11-17,19H2,1-4H3,(H,31,36)/t21?,25-/m0/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 526.13 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 72711507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).