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

C37H47N11O5 — CID 177347146

About 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 177347146) has the molecular formula C37H47N11O5 and a molecular weight of 725.86 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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 177347146
• Molecular Formula: C37H47N11O5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.38
• IUPAC Name: 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1cccc(C(O)(O)N2CCC(n3ncc4c3CN(C)c3c(NC(/C=C(\N)NC(=O)C5CC5)=C(/N)C(=O)NC5CC5)cccc3-4)CC2)n1
• InChI: InChI=1S/C37H47N11O5/c1-45(2)36(51)27-8-5-9-30(43-27)37(52,53)47-16-14-23(15-17-47)48-29-20-46(3)33-24(25(29)19-40-48)6-4-7-26(33)42-28(32(39)35(50)41-22-12-13-22)18-31(38)44-34(49)21-10-11-21/h4-9,18-19,21-23,42,52-53H,10-17,20,38-39H2,1-3H3,(H,41,50)(H,44,49)/b31-18+,32-28+
• InChIKey: FKDBPDVGUKRCMG-WUWQDNLASA-N
• XLogP: 1.22
• TPSA: 220.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide (CID 177347146) is 6-[[4-[6-[[(1E,3E)-1,4-diamino-1-(cyclopropanecarbonylamino)-5-(cyclopropylamino)-5-oxopenta-1,3-dien-3-yl]amino]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1cccc(C(O)(O)N2CCC(n3ncc4c3CN(C)c3c(NC(/C=C(\N)NC(=O)C5CC5)=C(/N)C(=O)NC5CC5)cccc3-4)CC2)n1.

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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is FKDBPDVGUKRCMG-WUWQDNLASA-N. The full InChI is InChI=1S/C37H47N11O5/c1-45(2)36(51)27-8-5-9-30(43-27)37(52,53)47-16-14-23(15-17-47)48-29-20-46(3)33-24(25(29)19-40-48)6-4-7-26(33)42-28(32(39)35(50)41-22-12-13-22)18-31(38)44-34(49)21-10-11-21/h4-9,18-19,21-23,42,52-53H,10-17,20,38-39H2,1-3H3,(H,41,50)(H,44,49)/b31-18+,32-28+.

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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 725.86 g/mol, XLogP of 1.22, 11 rotatable bonds, 7 hydrogen bond donors, and 13 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]-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 177347146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).