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

C34H44N6O3 — CID 44511871

IUPAC6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIInChI=1S/C34H44N6O3/c1-24-10-14-36-22-28(24)23-40(30-6-8-32(9-7-30)43-19-18-42-5)31-12-16-39(17-13-31)26(3)11-15-37-34(41)33-25(2)20-29(21-35)38-27(33)4/h6-10,14,20,22,26,31H,11-13,15-19,23H2,1-5H3,(H,37,41)/t26-/m1/s1
InChIKeyRPCDXSLPDDMLJW-AREMUKBSSA-N
MW584.77 g/mol
LogP4.98
Rot. Bonds13

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

6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 44511871) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID44511871
Molecular FormulaC34H44N6O3
Molecular Weight584.77 g/mol
Exact Mass584.35
IUPAC Name6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIInChI=1S/C34H44N6O3/c1-24-10-14-36-22-28(24)23-40(30-6-8-32(9-7-30)43-19-18-42-5)31-12-16-39(17-13-31)26(3)11-15-37-34(41)33-25(2)20-29(21-35)38-27(33)4/h6-10,14,20,22,26,31H,11-13,15-19,23H2,1-5H3,(H,37,41)/t26-/m1/s1
InChIKeyRPCDXSLPDDMLJW-AREMUKBSSA-N
XLogP4.98
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.77
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 44511871) is 6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COCCOc1ccc(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-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is RPCDXSLPDDMLJW-AREMUKBSSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-24-10-14-36-22-28(24)23-40(30-6-8-32(9-7-30)43-19-18-42-5)31-12-16-39(17-13-31)26(3)11-15-37-34(41)33-25(2)20-29(21-35)38-27(33)4/h6-10,14,20,22,26,31H,11-13,15-19,23H2,1-5H3,(H,37,41)/t26-/m1/s1.
What are the key properties of 6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 584.77 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3R)-3-[4-[4-(2-methoxyethoxy)-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 44511871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).