6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C32H40ClN7O — CID 76611793

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccc2ncn(C)c2c1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C32H40ClN7O/c1-21-8-12-34-18-25(21)19-40(27-6-7-28-29(17-27)38(5)20-36-28)26-10-14-39(15-11-26)23(3)9-13-35-32(41)31-22(2)16-30(33)37-24(31)4/h6-8,12,16-18,20,23,26H,9-11,13-15,19H2,1-5H3,(H,35,41)
InChIKeyCHCSZZSHESZFCU-UHFFFAOYSA-N
MW574.17 g/mol
LogP5.62
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 76611793) has the molecular formula C32H40ClN7O and a molecular weight of 574.17 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID76611793
Molecular FormulaC32H40ClN7O
Molecular Weight574.17 g/mol
Exact Mass573.30
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(c1ccc2ncn(C)c2c1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C32H40ClN7O/c1-21-8-12-34-18-25(21)19-40(27-6-7-28-29(17-27)38(5)20-36-28)26-10-14-39(15-11-26)23(3)9-13-35-32(41)31-22(2)16-30(33)37-24(31)4/h6-8,12,16-18,20,23,26H,9-11,13-15,19H2,1-5H3,(H,35,41)
InChIKeyCHCSZZSHESZFCU-UHFFFAOYSA-N
XLogP5.62
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 76611793) is 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(c1ccc2ncn(C)c2c1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is CHCSZZSHESZFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7O/c1-21-8-12-34-18-25(21)19-40(27-6-7-28-29(17-27)38(5)20-36-28)26-10-14-39(15-11-26)23(3)9-13-35-32(41)31-22(2)16-30(33)37-24(31)4/h6-8,12,16-18,20,23,26H,9-11,13-15,19H2,1-5H3,(H,35,41).
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 574.17 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[(3-methylbenzimidazol-5-yl)-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 76611793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).