2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid

C16H24N2O4 — CID 143006393

IUPAC2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CC(=O)C2C[C@@H]3CCCC[C@@H]3N2C1=O
InChIInChI=1S/C16H24N2O4/c1-2-5-12(15(20)21)17-9-14(19)13-8-10-6-3-4-7-11(10)18(13)16(17)22/h10-13H,2-9H2,1H3,(H,20,21)/t10-,11-,12?,13?/m0/s1
InChIKeyPQDTULQQDIRTBS-ZSVAQUKISA-N
MW308.38 g/mol
LogP1.88
Rot. Bonds4

About 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid

2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid (PubChem CID 143006393) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid
PubChem CID143006393
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CC(=O)C2C[C@@H]3CCCC[C@@H]3N2C1=O
InChIInChI=1S/C16H24N2O4/c1-2-5-12(15(20)21)17-9-14(19)13-8-10-6-3-4-7-11(10)18(13)16(17)22/h10-13H,2-9H2,1H3,(H,20,21)/t10-,11-,12?,13?/m0/s1
InChIKeyPQDTULQQDIRTBS-ZSVAQUKISA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid with MolForge

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Related Compounds

ethyl (2S)-2-[(3S,5aS,9aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]pentanoate
CID 70337826
(2S)-2-[(3S,5aR,9aR,10aR)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoic acid
CID 171396014
2-(3-methylidene-2-oxopiperidin-1-yl)pentanoic acid
CID 12698988
ethyl (2S)-2-[(3S,5aR,9aS,10aS)-3-methyl-1,4-dioxo-5a,6,7,8,9,9a,10,10a-octahydro-3H-pyrazino[1,2-a]indol-2-yl]-4-phenylbutanoate
CID 124918452
2-amino-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-one
CID 119324400
2-propyl-4,5,5a,6,7,8,9,9a-octahydro-3aH-imidazo[1,5-a]quinoline-1,3-dione
CID 66469335
(2S)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 155075129
2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
CID 139846064
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
ethyl 2-(11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)-4-phenylbutanoate
CID 14520362
(2S,3aS,7aS)-1-[(2S)-2-[[(2R)-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59046383
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168655566

Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid?
The IUPAC name of 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid (CID 143006393) is 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid.
What is the SMILES notation for 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid?
The canonical SMILES for 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid is CCCC(C(=O)O)N1CC(=O)C2C[C@@H]3CCCC[C@@H]3N2C1=O.
What is the InChIKey of 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid?
The InChIKey is PQDTULQQDIRTBS-ZSVAQUKISA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-5-12(15(20)21)17-9-14(19)13-8-10-6-3-4-7-11(10)18(13)16(17)22/h10-13H,2-9H2,1H3,(H,20,21)/t10-,11-,12?,13?/m0/s1.
What are the key properties of 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid?
2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aS,9aS)-1,4-dioxo-4a,5,5a,6,7,8,9,9a-octahydro-3H-pyrimido[1,6-a]indol-2-yl]pentanoic acid is sourced from PubChem (CID 143006393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).