N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C36H41N7O3 — CID 53345199

IUPACN-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nc(C3CCC(N4CCN(C(C)=O)CC4)CC3)n3ccnc(C)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C36H41N7O3/c1-23-34-33(27-11-14-29(32(22-27)46-4)38-36(45)31-21-26-7-5-6-8-30(26)40(31)3)39-35(43(34)16-15-37-23)25-9-12-28(13-10-25)42-19-17-41(18-20-42)24(2)44/h5-8,11,14-16,21-22,25,28H,9-10,12-13,17-20H2,1-4H3,(H,38,45)
InChIKeyDMOSATGGKBURKZ-UHFFFAOYSA-N
MW619.77 g/mol
LogP5.65
Rot. Bonds6

About N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 53345199) has the molecular formula C36H41N7O3 and a molecular weight of 619.77 g/mol. Its IUPAC name is N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID53345199
Molecular FormulaC36H41N7O3
Molecular Weight619.77 g/mol
Exact Mass619.33
IUPAC NameN-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nc(C3CCC(N4CCN(C(C)=O)CC4)CC3)n3ccnc(C)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C36H41N7O3/c1-23-34-33(27-11-14-29(32(22-27)46-4)38-36(45)31-21-26-7-5-6-8-30(26)40(31)3)39-35(43(34)16-15-37-23)25-9-12-28(13-10-25)42-19-17-41(18-20-42)24(2)44/h5-8,11,14-16,21-22,25,28H,9-10,12-13,17-20H2,1-4H3,(H,38,45)
InChIKeyDMOSATGGKBURKZ-UHFFFAOYSA-N
XLogP5.65
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

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CID 60848
1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-acetyl-1-piperazinyl)cyclohexyl)-4-amino-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-
CID 9549184
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706742
(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
A-420983
CID 9549183
N-(4-{4-Amino-1-[1-(Tetrahydro-2h-Pyran-4-Yl)piperidin-4-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide
CID 9549185
2-ethyl-1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776346
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-(2-methylpropyl)-1H-1,3-benzodiazole
CID 24776347
2-ethyl-1-[(3R)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776351
2-fluoro-6-[(2-{[1-(1H-imidazol-1-ylacetyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218582
2-fluoro-6-({2-[(5-methoxy-1-{2-[4-(propan-2-yl)piperazin-1-yl]acetyl}-2,3-dihydro-1H-indol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)benzamide
CID 25218584

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 53345199) is N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nc(C3CCC(N4CCN(C(C)=O)CC4)CC3)n3ccnc(C)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is DMOSATGGKBURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O3/c1-23-34-33(27-11-14-29(32(22-27)46-4)38-36(45)31-21-26-7-5-6-8-30(26)40(31)3)39-35(43(34)16-15-37-23)25-9-12-28(13-10-25)42-19-17-41(18-20-42)24(2)44/h5-8,11,14-16,21-22,25,28H,9-10,12-13,17-20H2,1-4H3,(H,38,45).
What are the key properties of N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 619.77 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 53345199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).