2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid

C20H25N3O7 — CID 163165483

IUPAC2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
SMILESCOc1ccc(C[C@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)COCC(=O)O)CCN3C2=O)cc1
InChIInChI=1S/C20H25N3O7/c1-29-14-4-2-12(3-5-14)8-15-20(28)23-7-6-13(9-16(23)19(27)22-15)21-17(24)10-30-11-18(25)26/h2-5,13,15-16H,6-11H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,15+,16-/m0/s1
InChIKeySOBYTZUIEMJQSI-IMJJTQAJSA-N
MW419.43 g/mol
LogP-0.69
Rot. Bonds8

About 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 163165483) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID163165483
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
SMILESCOc1ccc(C[C@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)COCC(=O)O)CCN3C2=O)cc1
InChIInChI=1S/C20H25N3O7/c1-29-14-4-2-12(3-5-14)8-15-20(28)23-7-6-13(9-16(23)19(27)22-15)21-17(24)10-30-11-18(25)26/h2-5,13,15-16H,6-11H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,15+,16-/m0/s1
InChIKeySOBYTZUIEMJQSI-IMJJTQAJSA-N
XLogP-0.69
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(3S,8R,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxypropanamide
CID 162806851
(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
(7S,9aS)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156136
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
(7S,9aS)-2-(2-methoxyacetyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7156132
N-[(3S,8S,9aS)-3-[(4-fluorophenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051109
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 56859773
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-fluoro-2-methylphenyl)urea
CID 56859189
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid (CID 163165483) is 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid is COc1ccc(C[C@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)COCC(=O)O)CCN3C2=O)cc1.
What is the InChIKey of 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is SOBYTZUIEMJQSI-IMJJTQAJSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-29-14-4-2-12(3-5-14)8-15-20(28)23-7-6-13(9-16(23)19(27)22-15)21-17(24)10-30-11-18(25)26/h2-5,13,15-16H,6-11H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,15+,16-/m0/s1.
What are the key properties of 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 419.43 g/mol, XLogP of -0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 163165483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).