[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

C27H32FN7O5 — CID 172619933

IUPAC[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
SMILESCc1cc2c(CN(N)/C=C(\N)C(C)(C)NC(=O)CN)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3
InChIInChI=1S/C27H32FN7O5/c1-13-6-21-24-17(10-35(21)25(37)18(13)12-40-26(38)39)16(15-5-14(2)19(28)7-20(15)32-24)9-34(31)11-22(30)27(3,4)33-23(36)8-29/h5-7,11H,8-10,12,29-31H2,1-4H3,(H,33,36)(H,38,39)/b22-11-
InChIKeyKGPPDJDQHQQGRN-JJFYIABZSA-N
MW553.60 g/mol
LogP1.71
Rot. Bonds8

About [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

[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 (PubChem CID 172619933) has the molecular formula C27H32FN7O5 and a molecular weight of 553.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172619933
Molecular FormulaC27H32FN7O5
Molecular Weight553.60 g/mol
Exact Mass553.24
IUPAC Name[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
SMILESCc1cc2c(CN(N)/C=C(\N)C(C)(C)NC(=O)CN)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3
InChIInChI=1S/C27H32FN7O5/c1-13-6-21-24-17(10-35(21)25(37)18(13)12-40-26(38)39)16(15-5-14(2)19(28)7-20(15)32-24)9-34(31)11-22(30)27(3,4)33-23(36)8-29/h5-7,11H,8-10,12,29-31H2,1-4H3,(H,33,36)(H,38,39)/b22-11-
InChIKeyKGPPDJDQHQQGRN-JJFYIABZSA-N
XLogP1.71
TPSA191.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[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-[[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-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
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-[[(4-aminophenyl)methylsulfanylamino]methyl]-3-fluoro-2,7-dimethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
CID 171520914
[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 171092224
[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
ethane;(14-fluoro-7,15-dimethyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl hydrogen carbonate;2-propan-2-ylsulfanylethanamine
CID 171831143
[2-amino-12-[[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-fluoro-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 166138609
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
2-amino-3-fluoro-12-[[5-hydroxypentyl(methyl)amino]methyl]-8-(methoxymethyl)-7-methyl-11H-indolizino[1,2-b]quinolin-9-one;ethane;formic acid
CID 171520939

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc2c(CN(N)/C=C(\N)C(C)(C)NC(=O)CN)c3c(nc2cc1F)-c1cc(C)c(COC(=O)O)c(=O)n1C3.
What is the InChIKey of [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?
The InChIKey is KGPPDJDQHQQGRN-JJFYIABZSA-N. The full InChI is InChI=1S/C27H32FN7O5/c1-13-6-21-24-17(10-35(21)25(37)18(13)12-40-26(38)39)16(15-5-14(2)19(28)7-20(15)32-24)9-34(31)11-22(30)27(3,4)33-23(36)8-29/h5-7,11H,8-10,12,29-31H2,1-4H3,(H,33,36)(H,38,39)/b22-11-.
What are the key properties of [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?
[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 has a molecular weight of 553.60 g/mol, XLogP of 1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172619933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).