[12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate

C26H30FN7O6 — CID 172620133

About [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate

[12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate (PubChem CID 172620133) has the molecular formula C26H30FN7O6 and a molecular weight of 555.57 g/mol. Its IUPAC name is [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
• PubChem CID: 172620133
• Molecular Formula: C26H30FN7O6
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.22
• IUPAC Name: [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
• SMILES: Cc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)ccc2c1CN(N)/C=C(\N)C(C)OCNC(=O)CN
• InChI: InChI=1S/C26H30FN7O6/c1-13-5-22-24-18(9-34(22)25(36)19(13)11-39-26(37)38)17(16-4-3-15(27)6-21(16)32-24)8-33(30)10-20(29)14(2)40-12-31-23(35)7-28/h3-6,10,14H,7-9,11-12,28-30H2,1-2H3,(H,31,35)(H,37,38)/b20-10-
• InChIKey: QALZDAMDAVJHGW-JMIUGGIZSA-N
• XLogP: 0.98
• TPSA: 201.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?

The IUPAC name of [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate (CID 172620133) is [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate.

What is the SMILES notation for [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?

The canonical SMILES for [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate is Cc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)ccc2c1CN(N)/C=C(\N)C(C)OCNC(=O)CN.

What is the InChIKey of [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?

The InChIKey is QALZDAMDAVJHGW-JMIUGGIZSA-N. The full InChI is InChI=1S/C26H30FN7O6/c1-13-5-22-24-18(9-34(22)25(36)19(13)11-39-26(37)38)17(16-4-3-15(27)6-21(16)32-24)8-33(30)10-20(29)14(2)40-12-31-23(35)7-28/h3-6,10,14H,7-9,11-12,28-30H2,1-2H3,(H,31,35)(H,37,38)/b20-10-.

What are the key properties of [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?

[12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate has a molecular weight of 555.57 g/mol, XLogP of 0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[[amino-[(Z)-2-amino-3-[[(2-aminoacetyl)amino]methoxy]but-1-enyl]amino]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate is sourced from PubChem (CID 172620133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).