3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C54H69ClN14O9 — CID 177124193

About 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 177124193) has the molecular formula C54H69ClN14O9 and a molecular weight of 1093.69 g/mol. Its IUPAC name is 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 177124193
• Molecular Formula: C54H69ClN14O9
• Molecular Weight: 1093.69 g/mol
• Exact Mass: 1092.51
• IUPAC Name: 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CNC(=O)COc1cc2cc(NC(/N=C(\N)N3CCC(C(=O)NCCOCCC(=O)Nc4ccc(C(=O)Nc5n[nH]c6c5CN(C(=O)N[C@H](CN(C)C)c5ccccc5)C6(C)C)cc4)CC3)=C(/C)Cl)cc(OC)c2n(C)c1=O
• InChI: InChI=1S/C54H69ClN14O9/c1-32(55)47(60-38-26-36-27-42(78-31-44(71)57-4)51(74)67(7)45(36)41(28-38)76-8)63-52(56)68-22-18-35(19-23-68)49(72)58-21-25-77-24-20-43(70)59-37-16-14-34(15-17-37)50(73)62-48-39-29-69(54(2,3)46(39)64-65-48)53(75)61-40(30-66(5)6)33-12-10-9-11-13-33/h9-17,26-28,35,40,60H,18-25,29-31H2,1-8H3,(H2,56,63)(H,57,71)(H,58,72)(H,59,70)(H,61,75)(H2,62,64,65,73)/b47-32+/t40-/m1/s1
• InChIKey: UJISCBITERFBQK-FWUNOXLPSA-N
• XLogP: 4.74
• TPSA: 284.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.69
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 177124193) is 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CNC(=O)COc1cc2cc(NC(/N=C(\N)N3CCC(C(=O)NCCOCCC(=O)Nc4ccc(C(=O)Nc5n[nH]c6c5CN(C(=O)N[C@H](CN(C)C)c5ccccc5)C6(C)C)cc4)CC3)=C(/C)Cl)cc(OC)c2n(C)c1=O.

What is the InChIKey of 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is UJISCBITERFBQK-FWUNOXLPSA-N. The full InChI is InChI=1S/C54H69ClN14O9/c1-32(55)47(60-38-26-36-27-42(78-31-44(71)57-4)51(74)67(7)45(36)41(28-38)76-8)63-52(56)68-22-18-35(19-23-68)49(72)58-21-25-77-24-20-43(70)59-37-16-14-34(15-17-37)50(73)62-48-39-29-69(54(2,3)46(39)64-65-48)53(75)61-40(30-66(5)6)33-12-10-9-11-13-33/h9-17,26-28,35,40,60H,18-25,29-31H2,1-8H3,(H2,56,63)(H,57,71)(H,58,72)(H,59,70)(H,61,75)(H2,62,64,65,73)/b47-32+/t40-/m1/s1.

What are the key properties of 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 1093.69 g/mol, XLogP of 4.74, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[2-[[1-[(E)-N'-[(E)-2-chloro-1-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]prop-1-enyl]carbamimidoyl]piperidine-4-carbonyl]amino]ethoxy]propanoylamino]benzoyl]amino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 177124193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).