N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide

C34H40N10O3 — CID 177348008

About N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (PubChem CID 177348008) has the molecular formula C34H40N10O3 and a molecular weight of 636.76 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• PubChem CID: 177348008
• Molecular Formula: C34H40N10O3
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.33
• IUPAC Name: N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• SMILES: CC1c2c(cnn2C2CN(Cc3cccc(C=O)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C
• InChI: InChI=1S/C34H40N10O3/c1-19-31-26(14-37-44(31)24-16-43(17-24)15-22-5-3-6-23(18-45)38-22)25-7-4-8-27(32(25)42(19)2)40-28(30(36)34(47)39-21-11-12-21)13-29(35)41-33(46)20-9-10-20/h3-8,13-14,18-21,24,40H,9-12,15-17,35-36H2,1-2H3,(H,39,47)(H,41,46)/b29-13+,30-28+
• InChIKey: CSHAXMCQJBCAQC-JSQIYPOESA-N
• XLogP: 2.51
• TPSA: 176.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (CID 177348008) is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is CC1c2c(cnn2C2CN(Cc3cccc(C=O)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.

What is the InChIKey of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The InChIKey is CSHAXMCQJBCAQC-JSQIYPOESA-N. The full InChI is InChI=1S/C34H40N10O3/c1-19-31-26(14-37-44(31)24-16-43(17-24)15-22-5-3-6-23(18-45)38-22)25-7-4-8-27(32(25)42(19)2)40-28(30(36)34(47)39-21-11-12-21)13-29(35)41-33(46)20-9-10-20/h3-8,13-14,18-21,24,40H,9-12,15-17,35-36H2,1-2H3,(H,39,47)(H,41,46)/b29-13+,30-28+.

What are the key properties of N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide has a molecular weight of 636.76 g/mol, XLogP of 2.51, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[3-[1-[(6-formyl-2-pyridinyl)methyl]azetidin-3-yl]-4,5-dimethyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is sourced from PubChem (CID 177348008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).