ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide

C27H29N5O2 — CID 167512246

IUPACethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide
SMILESCC.CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2nc(C)cc3ccccc23)c1
InChIInChI=1S/C25H23N5O2.C2H6/c1-15-8-4-7-11-20(15)29-23-21(13-18(14-27-23)24(31)26-3)30-25(32)22-19-10-6-5-9-17(19)12-16(2)28-22;1-2/h4-14H,1-3H3,(H,26,31)(H,27,29)(H,30,32);1-2H3
InChIKeyXFUQIWYZEOKCJX-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.63
Rot. Bonds5

About ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide

ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide (PubChem CID 167512246) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Nameethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide
PubChem CID167512246
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Nameethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide
SMILESCC.CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2nc(C)cc3ccccc23)c1
InChIInChI=1S/C25H23N5O2.C2H6/c1-15-8-4-7-11-20(15)29-23-21(13-18(14-27-23)24(31)26-3)30-25(32)22-19-10-6-5-9-17(19)12-16(2)28-22;1-2/h4-14H,1-3H3,(H,26,31)(H,27,29)(H,30,32);1-2H3
InChIKeyXFUQIWYZEOKCJX-UHFFFAOYSA-N
XLogP5.63
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 176510148
4-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]quinoline-2-carboxamide
CID 176510143
5-[(4-fluoro-3,5-dimethylbenzoyl)amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512340
5-bromo-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 176510201
N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 176510121
N-methyl-6-(2-methylanilino)-5-(2-phenylhex-4-ynoylamino)pyridine-3-carboxamide
CID 176510162
8-chloro-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]indolizine-2-carboxamide
CID 176510169
N-[2-(2-methylanilino)-5-(methylcarbamothioyl)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510139
N-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2-(2-methylanilino)-3-pyridinyl]naphthalene-1-carboxamide
CID 167511967
ethane;6-(2-methylanilino)-5-(prop-1-en-2-ylamino)pyridine-3-carboxamide
CID 167512450
5-[[2-ethenyl-4-fluoro-3-[(Z)-prop-1-enyl]-1,2-dihydroimidazole-5-carbonyl]amino]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512347
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(2-methylindazol-6-yl)pyridine-3-carboxamide
CID 176510263

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide?
The IUPAC name of ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide (CID 167512246) is ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide.
What is the SMILES notation for ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide?
The canonical SMILES for ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide is CC.CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c2nc(C)cc3ccccc23)c1.
What is the InChIKey of ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide?
The InChIKey is XFUQIWYZEOKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.C2H6/c1-15-8-4-7-11-20(15)29-23-21(13-18(14-27-23)24(31)26-3)30-25(32)22-19-10-6-5-9-17(19)12-16(2)28-22;1-2/h4-14H,1-3H3,(H,26,31)(H,27,29)(H,30,32);1-2H3.
What are the key properties of ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide?
ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-N-[2-(2-methylanilino)-5-(methylcarbamoyl)-3-pyridinyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 167512246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).