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

C32H40N6O2 — CID 44512090

IUPAC6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIInChI=1S/C32H40N6O2/c1-22-10-14-34-20-26(22)21-38(28-6-8-30(40-5)9-7-28)29-12-16-37(17-13-29)24(3)11-15-35-32(39)31-23(2)18-27(19-33)36-25(31)4/h6-10,14,18,20,24,29H,11-13,15-17,21H2,1-5H3,(H,35,39)/t24-/m1/s1
InChIKeyUFQLEBFCVYAKJZ-XMMPIXPASA-N
MW540.71 g/mol
LogP4.96
Rot. Bonds10

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

6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 44512090) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID44512090
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIInChI=1S/C32H40N6O2/c1-22-10-14-34-20-26(22)21-38(28-6-8-30(40-5)9-7-28)29-12-16-37(17-13-29)24(3)11-15-35-32(39)31-23(2)18-27(19-33)36-25(31)4/h6-10,14,18,20,24,29H,11-13,15-17,21H2,1-5H3,(H,35,39)/t24-/m1/s1
InChIKeyUFQLEBFCVYAKJZ-XMMPIXPASA-N
XLogP4.96
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 44512090) is 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1.
What is the InChIKey of 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is UFQLEBFCVYAKJZ-XMMPIXPASA-N. The full InChI is InChI=1S/C32H40N6O2/c1-22-10-14-34-20-26(22)21-38(28-6-8-30(40-5)9-7-28)29-12-16-37(17-13-29)24(3)11-15-35-32(39)31-23(2)18-27(19-33)36-25(31)4/h6-10,14,18,20,24,29H,11-13,15-17,21H2,1-5H3,(H,35,39)/t24-/m1/s1.
What are the key properties of 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 44512090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).