6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane

C39H54N11O6+ — CID 177348736

About 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane

6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane (PubChem CID 177348736) has the molecular formula C39H54N11O6+ and a molecular weight of 772.93 g/mol. Its IUPAC name is 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane
• PubChem CID: 177348736
• Molecular Formula: C39H54N11O6+
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.43
• IUPAC Name: 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane
• SMILES: CC.CCN(C)C(=O)c1cccc(C(O)(O)N2CC(n3ncc4c3CN(C)c3c(NC(/C=C(\N)NC(=O)C5CC5)=C(/N)C(=O)NC5CC5)cccc3-4)C2)[n+]1OC
• InChI: InChI=1S/C37H47N11O6.C2H6/c1-5-44(2)36(51)28-10-7-11-30(48(28)54-4)37(52,53)46-18-23(19-46)47-29-20-45(3)33-24(25(29)17-40-47)8-6-9-26(33)42-27(32(39)35(50)41-22-14-15-22)16-31(38)43-34(49)21-12-13-21;1-2/h6-11,16-17,21-23,39,52-53H,5,12-15,18-20H2,1-4H3,(H5,38,41,42,43,49,50,51);1-2H3/p+1
• InChIKey: MLJLWRJKENADSI-UHFFFAOYSA-O
• XLogP: 0.80
• TPSA: 220.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	0.80
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane?

The IUPAC name of 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane (CID 177348736) is 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane.

What is the SMILES notation for 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane?

The canonical SMILES for 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane is CC.CCN(C)C(=O)c1cccc(C(O)(O)N2CC(n3ncc4c3CN(C)c3c(NC(/C=C(\N)NC(=O)C5CC5)=C(/N)C(=O)NC5CC5)cccc3-4)C2)[n+]1OC.

What is the InChIKey of 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane?

The InChIKey is MLJLWRJKENADSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H47N11O6.C2H6/c1-5-44(2)36(51)28-10-7-11-30(48(28)54-4)37(52,53)46-18-23(19-46)47-29-20-45(3)33-24(25(29)17-40-47)8-6-9-26(33)42-27(32(39)35(50)41-22-14-15-22)16-31(38)43-34(49)21-12-13-21;1-2/h6-11,16-17,21-23,39,52-53H,5,12-15,18-20H2,1-4H3,(H5,38,41,42,43,49,50,51);1-2H3/p+1.

What are the key properties of 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane?

6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane has a molecular weight of 772.93 g/mol, XLogP of 0.80, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[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]azetidin-1-yl]-dihydroxymethyl]-N-ethyl-1-methoxy-N-methylpyridin-1-ium-2-carboxamide;ethane is sourced from PubChem (CID 177348736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).