6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide

C39H51N11O3 — CID 177348955

About 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide

6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 177348955) has the molecular formula C39H51N11O3 and a molecular weight of 721.91 g/mol. Its IUPAC name is 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 177348955
• Molecular Formula: C39H51N11O3
• Molecular Weight: 721.91 g/mol
• Exact Mass: 721.42
• IUPAC Name: 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCC1c2c(cnn2C2CCN(Cc3cccc(C(=O)N(C)C)n3)CC2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C
• InChI: InChI=1S/C39H51N11O3/c1-5-32-36-28(21-42-50(36)26-16-18-49(19-17-26)22-25-8-6-11-30(43-25)39(53)47(2)3)27-9-7-10-29(35(27)48(32)4)45-31(34(41)38(52)44-24-14-15-24)20-33(40)46-37(51)23-12-13-23/h6-11,20-21,23-24,26,32,45H,5,12-19,22,40-41H2,1-4H3,(H,44,52)(H,46,51)/b33-20+,34-31+
• InChIKey: QFCIYILSYQTPBT-OJRFBHQVSA-N
• XLogP: 3.57
• TPSA: 179.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide (CID 177348955) is 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide is CCC1c2c(cnn2C2CCN(Cc3cccc(C(=O)N(C)C)n3)CC2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C.

What is the InChIKey of 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is QFCIYILSYQTPBT-OJRFBHQVSA-N. The full InChI is InChI=1S/C39H51N11O3/c1-5-32-36-28(21-42-50(36)26-16-18-49(19-17-26)22-25-8-6-11-30(43-25)39(53)47(2)3)27-9-7-10-29(35(27)48(32)4)45-31(34(41)38(52)44-24-14-15-24)20-33(40)46-37(51)23-12-13-23/h6-11,20-21,23-24,26,32,45H,5,12-19,22,40-41H2,1-4H3,(H,44,52)(H,46,51)/b33-20+,34-31+.

What are the key properties of 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide?

6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 721.91 g/mol, XLogP of 3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]methyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 177348955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).