[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate

C25H27N3O5 — CID 155215692

IUPAC[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
SMILESCC(=O)N(CCc1c2c(nc3ccccc13)-c1cc(C)c(COC(=O)O)c(=O)n1C2)C(C)C
InChIInChI=1S/C25H27N3O5/c1-14(2)27(16(4)29)10-9-17-18-7-5-6-8-21(18)26-23-19(17)12-28-22(23)11-15(3)20(24(28)30)13-33-25(31)32/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,31,32)
InChIKeyBKVROANENBMROF-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.73
Rot. Bonds6

About [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate

[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate (PubChem CID 155215692) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
PubChem CID155215692
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate
SMILESCC(=O)N(CCc1c2c(nc3ccccc13)-c1cc(C)c(COC(=O)O)c(=O)n1C2)C(C)C
InChIInChI=1S/C25H27N3O5/c1-14(2)27(16(4)29)10-9-17-18-7-5-6-8-21(18)26-23-19(17)12-28-22(23)11-15(3)20(24(28)30)13-33-25(31)32/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,31,32)
InChIKeyBKVROANENBMROF-UHFFFAOYSA-N
XLogP3.73
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(19S)-19-hydroxy-19-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylacetamide
CID 139295241
ethane;(12-ethyl-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl propanoate
CID 163276518
[2-bromo-12-(methoxymethyl)-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate;ethane
CID 171092224
(12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate
CID 71032210
N-[2-[(19S)-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylbenzamide
CID 155036415
(12-ethyl-7-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 171621749
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 174243696
10-[(dimethylamino)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
CID 24949391
N-[2-[(19S)-19-ethyl-19-(methylsulfanylmethoxy)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl]-N-propan-2-ylbenzamide
CID 155036420
[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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
The IUPAC name of [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) is [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate.
What is the SMILES notation for [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
The canonical SMILES for [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate is CC(=O)N(CCc1c2c(nc3ccccc13)-c1cc(C)c(COC(=O)O)c(=O)n1C2)C(C)C.
What is the InChIKey of [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
The InChIKey is BKVROANENBMROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14(2)27(16(4)29)10-9-17-18-7-5-6-8-21(18)26-23-19(17)12-28-22(23)11-15(3)20(24(28)30)13-33-25(31)32/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,31,32).
What are the key properties of [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate?
[12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate has a molecular weight of 449.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[2-[acetyl(propan-2-yl)amino]ethyl]-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl hydrogen carbonate is sourced from PubChem (CID 155215692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).