butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C45H63N7O3S — CID 142388679

About butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 142388679) has the molecular formula C45H63N7O3S and a molecular weight of 782.11 g/mol. Its IUPAC name is butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 142388679
• Molecular Formula: C45H63N7O3S
• Molecular Weight: 782.11 g/mol
• Exact Mass: 781.47
• IUPAC Name: butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: CCCC=O.CCN(C)CC=O.Cc1c(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C)CC2)C3)cccc1-c1cccc(-c2nc3c(s2)CN(C)C3)c1C
• InChI: InChI=1S/C36H44N6OS.C5H11NO.C4H8O/c1-22-12-14-25(15-13-22)18-42-17-16-32-30(20-42)37-34(41(32)5)35(43)38-29-11-7-9-27(24(29)3)26-8-6-10-28(23(26)2)36-39-31-19-40(4)21-33(31)44-36;1-3-6(2)4-5-7;1-2-3-4-5/h6-11,22,25H,12-21H2,1-5H3,(H,38,43);5H,3-4H2,1-2H3;4H,2-3H2,1H3
• InChIKey: GZIMMXFFUCNHOI-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.11
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 142388679) is butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is CCCC=O.CCN(C)CC=O.Cc1c(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C)CC2)C3)cccc1-c1cccc(-c2nc3c(s2)CN(C)C3)c1C.

What is the InChIKey of butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is GZIMMXFFUCNHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6OS.C5H11NO.C4H8O/c1-22-12-14-25(15-13-22)18-42-17-16-32-30(20-42)37-34(41(32)5)35(43)38-29-11-7-9-27(24(29)3)26-8-6-10-28(23(26)2)36-39-31-19-40(4)21-33(31)44-36;1-3-6(2)4-5-7;1-2-3-4-5/h6-11,22,25H,12-21H2,1-5H3,(H,38,43);5H,3-4H2,1-2H3;4H,2-3H2,1H3.

What are the key properties of butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 782.11 g/mol, XLogP of 8.33, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butanal;2-[ethyl(methyl)amino]acetaldehyde;1-methyl-5-[(4-methylcyclohexyl)methyl]-N-[2-methyl-3-[2-methyl-3-(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)phenyl]phenyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 142388679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).