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

C32H44ClN5O3 — CID 72711740

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C32H44ClN5O3/c1-22-19-29(33)35-24(3)30(22)31(39)34-14-9-23(2)36-15-10-27(11-16-36)38-28(26-7-5-4-6-8-26)21-37(32(38)40)20-25-12-17-41-18-13-25/h4-8,19,23,25,27-28H,9-18,20-21H2,1-3H3,(H,34,39)/t23?,28-/m0/s1
InChIKeyUPDSQDKCTCPMPO-WOKNPCPGSA-N
MW582.19 g/mol
LogP5.23
Rot. Bonds9

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

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 72711740) has the molecular formula C32H44ClN5O3 and a molecular weight of 582.19 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID72711740
Molecular FormulaC32H44ClN5O3
Molecular Weight582.19 g/mol
Exact Mass581.31
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C32H44ClN5O3/c1-22-19-29(33)35-24(3)30(22)31(39)34-14-9-23(2)36-15-10-27(11-16-36)38-28(26-7-5-4-6-8-26)21-37(32(38)40)20-25-12-17-41-18-13-25/h4-8,19,23,25,27-28H,9-18,20-21H2,1-3H3,(H,34,39)/t23?,28-/m0/s1
InChIKeyUPDSQDKCTCPMPO-WOKNPCPGSA-N
XLogP5.23
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.19
LogP ≤ 55.23
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)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 72711740) is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is UPDSQDKCTCPMPO-WOKNPCPGSA-N. The full InChI is InChI=1S/C32H44ClN5O3/c1-22-19-29(33)35-24(3)30(22)31(39)34-14-9-23(2)36-15-10-27(11-16-36)38-28(26-7-5-4-6-8-26)21-37(32(38)40)20-25-12-17-41-18-13-25/h4-8,19,23,25,27-28H,9-18,20-21H2,1-3H3,(H,34,39)/t23?,28-/m0/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 582.19 g/mol, XLogP of 5.23, 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)-3-(oxan-4-ylmethyl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 72711740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).