[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

C31H33FN8O5 — CID 172620025

IUPAC[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
SMILESCCc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(C)cc2c1CN(N)/C=C(\N)c1cccnc1NC(=O)CNC
InChIInChI=1S/C31H33FN8O5/c1-4-17-9-26-28-21(13-40(26)30(42)22(17)15-45-31(43)44)20(19-8-16(2)23(32)10-25(19)37-28)12-39(34)14-24(33)18-6-5-7-36-29(18)38-27(41)11-35-3/h5-10,14,35H,4,11-13,15,33-34H2,1-3H3,(H,43,44)(H,36,38,41)/b24-14-
InChIKeyDEXBAFMUNFTZOT-OYKKKHCWSA-N
MW616.65 g/mol
LogP2.82
Rot. Bonds10

About [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

[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 (PubChem CID 172620025) has the molecular formula C31H33FN8O5 and a molecular weight of 616.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172620025
Molecular FormulaC31H33FN8O5
Molecular Weight616.65 g/mol
Exact Mass616.26
IUPAC Name[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
SMILESCCc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(C)cc2c1CN(N)/C=C(\N)c1cccnc1NC(=O)CNC
InChIInChI=1S/C31H33FN8O5/c1-4-17-9-26-28-21(13-40(26)30(42)22(17)15-45-31(43)44)20(19-8-16(2)23(32)10-25(19)37-28)12-39(34)14-24(33)18-6-5-7-36-29(18)38-27(41)11-35-3/h5-10,14,35H,4,11-13,15,33-34H2,1-3H3,(H,43,44)(H,36,38,41)/b24-14-
InChIKeyDEXBAFMUNFTZOT-OYKKKHCWSA-N
XLogP2.82
TPSA190.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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-[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
[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
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
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
(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
[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
[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 171092224
10-[[amino-[(Z)-2-amino-3-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]prop-1-enyl]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 172619944
[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 155215692

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCc1cc2n(c(=O)c1COC(=O)O)Cc1c-2nc2cc(F)c(C)cc2c1CN(N)/C=C(\N)c1cccnc1NC(=O)CNC.
What is the InChIKey of [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?
The InChIKey is DEXBAFMUNFTZOT-OYKKKHCWSA-N. The full InChI is InChI=1S/C31H33FN8O5/c1-4-17-9-26-28-21(13-40(26)30(42)22(17)15-45-31(43)44)20(19-8-16(2)23(32)10-25(19)37-28)12-39(34)14-24(33)18-6-5-7-36-29(18)38-27(41)11-35-3/h5-10,14,35H,4,11-13,15,33-34H2,1-3H3,(H,43,44)(H,36,38,41)/b24-14-.
What are the key properties of [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?
[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 has a molecular weight of 616.65 g/mol, XLogP of 2.82, 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-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 is sourced from PubChem (CID 172620025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).