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

C35H43N11O3 — CID 177348159

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

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (PubChem CID 177348159) has the molecular formula C35H43N11O3 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• PubChem CID: 177348159
• Molecular Formula: C35H43N11O3
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.36
• IUPAC Name: N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• SMILES: CCC1c2c(cnn2C2CN(Cc3cccc(NC=O)n3)C2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C
• InChI: InChI=1S/C35H43N11O3/c1-3-28-33-25(15-39-46(33)23-17-45(18-23)16-22-6-4-9-30(40-22)38-19-47)24-7-5-8-26(32(24)44(28)2)42-27(31(37)35(49)41-21-12-13-21)14-29(36)43-34(48)20-10-11-20/h4-9,14-15,19-21,23,28,42H,3,10-13,16-18,36-37H2,1-2H3,(H,41,49)(H,43,48)(H,38,40,47)/b29-14+,31-27+
• InChIKey: WOYWWMXLGAGONH-AOQDOGDXSA-N
• XLogP: 2.66
• TPSA: 188.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	6
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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (CID 177348159) is N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is CCC1c2c(cnn2C2CN(Cc3cccc(NC=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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The InChIKey is WOYWWMXLGAGONH-AOQDOGDXSA-N. The full InChI is InChI=1S/C35H43N11O3/c1-3-28-33-25(15-39-46(33)23-17-45(18-23)16-22-6-4-9-30(40-22)38-19-47)24-7-5-8-26(32(24)44(28)2)42-27(31(37)35(49)41-21-12-13-21)14-29(36)43-34(48)20-10-11-20/h4-9,14-15,19-21,23,28,42H,3,10-13,16-18,36-37H2,1-2H3,(H,41,49)(H,43,48)(H,38,40,47)/b29-14+,31-27+.

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

N-[(1E,3E)-1,4-diamino-5-(cyclopropylamino)-3-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide has a molecular weight of 665.80 g/mol, XLogP of 2.66, 13 rotatable bonds, 6 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-[[4-ethyl-3-[1-[(6-formamido-2-pyridinyl)methyl]azetidin-3-yl]-5-methyl-4H-pyrazolo[5,4-c]quinolin-6-yl]amino]-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is sourced from PubChem (CID 177348159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).