N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C32H41ClN6O2 — CID 76611817

IUPACN-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIInChI=1S/C32H41ClN6O2/c1-21-10-14-34-19-26(21)20-39(28-8-6-27(7-9-28)37-25(5)40)29-12-16-38(17-13-29)23(3)11-15-35-32(41)31-22(2)18-30(33)36-24(31)4/h6-10,14,18-19,23,29H,11-13,15-17,20H2,1-5H3,(H,35,41)(H,37,40)
InChIKeyASLWCZVFPNUOEH-UHFFFAOYSA-N
MW577.17 g/mol
LogP5.69
Rot. Bonds10

About N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 76611817) has the molecular formula C32H41ClN6O2 and a molecular weight of 577.17 g/mol. Its IUPAC name is N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
PubChem CID76611817
Molecular FormulaC32H41ClN6O2
Molecular Weight577.17 g/mol
Exact Mass576.30
IUPAC NameN-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIInChI=1S/C32H41ClN6O2/c1-21-10-14-34-19-26(21)20-39(28-8-6-27(7-9-28)37-25(5)40)29-12-16-38(17-13-29)23(3)11-15-35-32(41)31-22(2)18-30(33)36-24(31)4/h6-10,14,18-19,23,29H,11-13,15-17,20H2,1-5H3,(H,35,41)(H,37,40)
InChIKeyASLWCZVFPNUOEH-UHFFFAOYSA-N
XLogP5.69
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 76611817) is N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is CC(=O)Nc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.
What is the InChIKey of N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is ASLWCZVFPNUOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O2/c1-21-10-14-34-19-26(21)20-39(28-8-6-27(7-9-28)37-25(5)40)29-12-16-38(17-13-29)23(3)11-15-35-32(41)31-22(2)18-30(33)36-24(31)4/h6-10,14,18-19,23,29H,11-13,15-17,20H2,1-5H3,(H,35,41)(H,37,40).
What are the key properties of N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 577.17 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-acetamido-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 76611817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).