(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C31H34N4O5 — CID 177372124

IUPAC(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc4c(c3)OCO4)CCC(=O)N12
InChIInChI=1S/C31H34N4O5/c1-3-20(2)29-30(37)33(17-23-9-6-8-22-7-4-5-10-24(22)23)18-27-34(14-13-28(36)35(27)29)31(38)32-16-21-11-12-25-26(15-21)40-19-39-25/h4-12,15,20,27,29H,3,13-14,16-19H2,1-2H3,(H,32,38)/t20-,27+,29-/m0/s1
InChIKeyPHMQHDGOZOOPDU-XHGLXQHVSA-N
MW542.64 g/mol
LogP4.10
Rot. Bonds6

About (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 177372124) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID177372124
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc4c(c3)OCO4)CCC(=O)N12
InChIInChI=1S/C31H34N4O5/c1-3-20(2)29-30(37)33(17-23-9-6-8-22-7-4-5-10-24(22)23)18-27-34(14-13-28(36)35(27)29)31(38)32-16-21-11-12-25-26(15-21)40-19-39-25/h4-12,15,20,27,29H,3,13-14,16-19H2,1-2H3,(H,32,38)/t20-,27+,29-/m0/s1
InChIKeyPHMQHDGOZOOPDU-XHGLXQHVSA-N
XLogP4.10
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9aS)-N-[(3-bromo-4-fluorophenyl)methyl]-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 177372114
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640950
(6S,9aS)-N-benzyl-6-butan-2-yl-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888027
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887732
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methane
CID 160907463
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;molecular hydrogen
CID 157196512
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] formate
CID 89494501
[4-[[(6S)-1-(benzylcarbamoyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]methyl]phenyl] pentanoate
CID 71548048
N-benzyl-2-[(4-hydroxyphenyl)methyl]-1-methyl-4-(naphthalen-1-ylmethyl)-3,9-dioxo-5,5a,7,8-tetrahydro-2H-pyrimido[1,2-b][1,2,5]triazepine-6-carboxamide
CID 77244796
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887994
(6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889074
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218707

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 177372124) is (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc4c(c3)OCO4)CCC(=O)N12.
What is the InChIKey of (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is PHMQHDGOZOOPDU-XHGLXQHVSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-3-20(2)29-30(37)33(17-23-9-6-8-22-7-4-5-10-24(22)23)18-27-34(14-13-28(36)35(27)29)31(38)32-16-21-11-12-25-26(15-21)40-19-39-25/h4-12,15,20,27,29H,3,13-14,16-19H2,1-2H3,(H,32,38)/t20-,27+,29-/m0/s1.
What are the key properties of (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-(1,3-benzodioxol-5-ylmethyl)-6-[(2S)-butan-2-yl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 177372124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).