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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide

C39H52N11O6+ — CID 177348972

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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide (PubChem CID 177348972) has the molecular formula C39H52N11O6+ and a molecular weight of 770.92 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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide
• PubChem CID: 177348972
• Molecular Formula: C39H52N11O6+
• Molecular Weight: 770.92 g/mol
• Exact Mass: 770.41
• 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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide
• SMILES: CCC1c2c(cnn2C2CCN(C(O)(O)c3cccc(C(=O)N(C)C)[n+]3O)CC2)-c2cccc(NC(/C=C(\N)NC(=O)C3CC3)=C(/N)C(=O)NC3CC3)c2N1C
• InChI: InChI=1S/C39H51N11O6/c1-5-29-35-26(21-42-49(35)24-16-18-48(19-17-24)39(54,55)31-11-7-10-30(50(31)56)38(53)46(2)3)25-8-6-9-27(34(25)47(29)4)44-28(33(41)37(52)43-23-14-15-23)20-32(40)45-36(51)22-12-13-22/h6-11,20-24,29,41,54-56H,5,12-19H2,1-4H3,(H5,40,43,44,45,51,52,53)/p+1
• InChIKey: AFOCLKOAMHDXPJ-UHFFFAOYSA-O
• XLogP: 1.30
• TPSA: 231.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.92
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	8
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': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide (CID 177348972) 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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide is CCC1c2c(cnn2C2CCN(C(O)(O)c3cccc(C(=O)N(C)C)[n+]3O)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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide?

The InChIKey is AFOCLKOAMHDXPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H51N11O6/c1-5-29-35-26(21-42-49(35)24-16-18-48(19-17-24)39(54,55)31-11-7-10-30(50(31)56)38(53)46(2)3)25-8-6-9-27(34(25)47(29)4)44-28(33(41)37(52)43-23-14-15-23)20-32(40)45-36(51)22-12-13-22/h6-11,20-24,29,41,54-56H,5,12-19H2,1-4H3,(H5,40,43,44,45,51,52,53)/p+1.

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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-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]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide has a molecular weight of 770.92 g/mol, XLogP of 1.30, 12 rotatable bonds, 8 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]-4-ethyl-5-methyl-4H-pyrazolo[5,4-c]quinolin-3-yl]piperidin-1-yl]-dihydroxymethyl]-1-hydroxy-N,N-dimethylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 177348972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).