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

C32H39ClN6O2 — CID 73347894

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccnc3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C32H39ClN6O2/c1-22-18-29(33)36-24(3)30(22)31(40)35-15-11-23(2)37-16-12-27(13-17-37)39-28(26-9-5-4-6-10-26)21-38(32(39)41)20-25-8-7-14-34-19-25/h4-10,14,18-19,23,27-28H,11-13,15-17,20-21H2,1-3H3,(H,35,40)/t23?,28-/m0/s1
InChIKeyBLLNKFHFWKLHQV-WOKNPCPGSA-N
MW575.16 g/mol
LogP5.40
Rot. Bonds9

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

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 73347894) has the molecular formula C32H39ClN6O2 and a molecular weight of 575.16 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-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-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID73347894
Molecular FormulaC32H39ClN6O2
Molecular Weight575.16 g/mol
Exact Mass574.28
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccnc3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C32H39ClN6O2/c1-22-18-29(33)36-24(3)30(22)31(40)35-15-11-23(2)37-16-12-27(13-17-37)39-28(26-9-5-4-6-10-26)21-38(32(39)41)20-25-8-7-14-34-19-25/h4-10,14,18-19,23,27-28H,11-13,15-17,20-21H2,1-3H3,(H,35,40)/t23?,28-/m0/s1
InChIKeyBLLNKFHFWKLHQV-WOKNPCPGSA-N
XLogP5.40
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.16
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(pyridin-3-ylmethyl)imidazolidin-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-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 73347894) is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-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-(pyridin-3-ylmethyl)imidazolidin-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-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccnc3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is BLLNKFHFWKLHQV-WOKNPCPGSA-N. The full InChI is InChI=1S/C32H39ClN6O2/c1-22-18-29(33)36-24(3)30(22)31(40)35-15-11-23(2)37-16-12-27(13-17-37)39-28(26-9-5-4-6-10-26)21-38(32(39)41)20-25-8-7-14-34-19-25/h4-10,14,18-19,23,27-28H,11-13,15-17,20-21H2,1-3H3,(H,35,40)/t23?,28-/m0/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 575.16 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(pyridin-3-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 73347894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).