[12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate

C42H44FN9O9 — CID 172620081

IUPAC[12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
SMILESCc1cc2c(CN(N)/C=C(\N)c3ccc(NC(=O)CNC(=O)CNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3
InChIInChI=1S/C42H44FN9O9/c1-23-15-34-40-29(20-52(34)41(58)30(23)22-61-42(59)60)28(27-14-24(2)31(43)16-33(27)49-40)19-50(45)21-32(44)25-7-9-26(10-8-25)48-37(55)18-47-36(54)17-46-35(53)6-4-3-5-13-51-38(56)11-12-39(51)57/h7-12,14-16,21H,3-6,13,17-20,22,44-45H2,1-2H3,(H,46,53)(H,47,54)(H,48,55)(H,59,60)/b32-21-
InChIKeyXCGPABNWKMWHFI-QXPFVDMISA-N
MW837.87 g/mol
LogP2.67
Rot. Bonds17

About [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate

[12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate (PubChem CID 172620081) has the molecular formula C42H44FN9O9 and a molecular weight of 837.87 g/mol. Its IUPAC name is [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
PubChem CID172620081
Molecular FormulaC42H44FN9O9
Molecular Weight837.87 g/mol
Exact Mass837.32
IUPAC Name[12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
SMILESCc1cc2c(CN(N)/C=C(\N)c3ccc(NC(=O)CNC(=O)CNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3
InChIInChI=1S/C42H44FN9O9/c1-23-15-34-40-29(20-52(34)41(58)30(23)22-61-42(59)60)28(27-14-24(2)31(43)16-33(27)49-40)19-50(45)21-32(44)25-7-9-26(10-8-25)48-37(55)18-47-36(54)17-46-35(53)6-4-3-5-13-51-38(56)11-12-39(51)57/h7-12,14-16,21H,3-6,13,17-20,22,44-45H2,1-2H3,(H,46,53)(H,47,54)(H,48,55)(H,59,60)/b32-21-
InChIKeyXCGPABNWKMWHFI-QXPFVDMISA-N
XLogP2.67
TPSA261.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.87
LogP ≤ 52.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[12-[[amino-[(Z)-2-amino-3-[(2-aminoacetyl)amino]-3-methylbut-1-enyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 172619933
[12-[[amino-[(Z)-2-amino-2-[2-[[2-(methylamino)acetyl]amino]-3-pyridinyl]ethenyl]amino]methyl]-7-ethyl-3-fluoro-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 172620025
[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
[12-[[(4-aminophenyl)methylsulfanylamino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 171520914
4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]benzamide
CID 155242833
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]butoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170745547
[12-[[(4-aminophenyl)methylcarbamoylamino]methyl]-3-fluoro-2-methoxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 176986781
10-[[amino-[(Z)-2-amino-2-(3-aminophenyl)ethenyl]amino]methyl]-6-fluoro-19-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;ethane
CID 172620143
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2R)-1-[[2-[[3-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 172619981
[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 171092224
N-[[1-[(Z)-2-amino-3-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]prop-2-enyl]piperidin-2-yl]methoxymethyl]-2-(methylamino)acetamide
CID 172620165
9H-fluoren-9-ylmethyl N-[2-[[(Z)-3-amino-4-[amino-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]amino]-2-methylbut-3-en-2-yl]amino]-2-oxoethyl]carbamate
CID 172620150

Frequently Asked Questions

What is the IUPAC name of [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
The IUPAC name of [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate (CID 172620081) is [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate.
What is the SMILES notation for [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
The canonical SMILES for [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate is Cc1cc2c(CN(N)/C=C(\N)c3ccc(NC(=O)CNC(=O)CNC(=O)CCCCCN4C(=O)C=CC4=O)cc3)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3.
What is the InChIKey of [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
The InChIKey is XCGPABNWKMWHFI-QXPFVDMISA-N. The full InChI is InChI=1S/C42H44FN9O9/c1-23-15-34-40-29(20-52(34)41(58)30(23)22-61-42(59)60)28(27-14-24(2)31(43)16-33(27)49-40)19-50(45)21-32(44)25-7-9-26(10-8-25)48-37(55)18-47-36(54)17-46-35(53)6-4-3-5-13-51-38(56)11-12-39(51)57/h7-12,14-16,21H,3-6,13,17-20,22,44-45H2,1-2H3,(H,46,53)(H,47,54)(H,48,55)(H,59,60)/b32-21-.
What are the key properties of [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
[12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate has a molecular weight of 837.87 g/mol, XLogP of 2.67, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[[amino-[(Z)-2-amino-2-[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]phenyl]ethenyl]amino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate is sourced from PubChem (CID 172620081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).