N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

C21H27N5O4 — CID 159358610

IUPACN-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCN(C)C(=O)CNc1ccc2n(c1=O)C(C(=O)NC(C#N)CC1CCCC1=O)CC2
InChIInChI=1S/C21H27N5O4/c1-25(2)19(28)12-23-16-8-6-15-7-9-17(26(15)21(16)30)20(29)24-14(11-22)10-13-4-3-5-18(13)27/h6,8,13-14,17,23H,3-5,7,9-10,12H2,1-2H3,(H,24,29)
InChIKeyLIFYHQQMENZXKV-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.60
Rot. Bonds7

About N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide

N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (PubChem CID 159358610) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
PubChem CID159358610
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC NameN-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
SMILESCN(C)C(=O)CNc1ccc2n(c1=O)C(C(=O)NC(C#N)CC1CCCC1=O)CC2
InChIInChI=1S/C21H27N5O4/c1-25(2)19(28)12-23-16-8-6-15-7-9-17(26(15)21(16)30)20(29)24-14(11-22)10-13-4-3-5-18(13)27/h6,8,13-14,17,23H,3-5,7,9-10,12H2,1-2H3,(H,24,29)
InChIKeyLIFYHQQMENZXKV-UHFFFAOYSA-N
XLogP0.60
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-5-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indolizine-3-carboxamide
CID 158139915
N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 163948647
(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 158559599
(2S,4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 163861462
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 160644653
(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167682648
(3S,3aS,6aR)-2-(4-chloro-7-methyl-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163739895
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 163748742
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide
CID 159806233
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carboxamide
CID 163967982
N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 159426689
(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile
CID 163576494

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The IUPAC name of N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide (CID 159358610) is N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The canonical SMILES for N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is CN(C)C(=O)CNc1ccc2n(c1=O)C(C(=O)NC(C#N)CC1CCCC1=O)CC2.
What is the InChIKey of N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
The InChIKey is LIFYHQQMENZXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-25(2)19(28)12-23-16-8-6-15-7-9-17(26(15)21(16)30)20(29)24-14(11-22)10-13-4-3-5-18(13)27/h6,8,13-14,17,23H,3-5,7,9-10,12H2,1-2H3,(H,24,29).
What are the key properties of N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide?
N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-oxocyclopentyl)ethyl]-6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 159358610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).