(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide

C33H34N4O3 — CID 171353499

IUPAC(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(=O)N2C1CN(Cc1cccc3ccccc13)C[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C33H34N4O3/c38-29-15-13-24(14-16-29)19-28-22-35(21-27-11-6-10-26-9-4-5-12-30(26)27)23-31-36(18-17-32(39)37(28)31)33(40)34-20-25-7-2-1-3-8-25/h1-16,28,31,38H,17-23H2,(H,34,40)/t28-,31?/m0/s1
InChIKeyKDRPMFHUQNHYGE-NPHAVVRNSA-N
MW534.66 g/mol
LogP4.74
Rot. Bonds6

About (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide

(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 171353499) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID171353499
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(=O)N2C1CN(Cc1cccc3ccccc13)C[C@@H]2Cc1ccc(O)cc1
InChIInChI=1S/C33H34N4O3/c38-29-15-13-24(14-16-29)19-28-22-35(21-27-11-6-10-26-9-4-5-12-30(26)27)23-31-36(18-17-32(39)37(28)31)33(40)34-20-25-7-2-1-3-8-25/h1-16,28,31,38H,17-23H2,(H,34,40)/t28-,31?/m0/s1
InChIKeyKDRPMFHUQNHYGE-NPHAVVRNSA-N
XLogP4.74
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide (CID 171353499) is (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide is O=C(NCc1ccccc1)N1CCC(=O)N2C1CN(Cc1cccc3ccccc13)C[C@@H]2Cc1ccc(O)cc1.
What is the InChIKey of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is KDRPMFHUQNHYGE-NPHAVVRNSA-N. The full InChI is InChI=1S/C33H34N4O3/c38-29-15-13-24(14-16-29)19-28-22-35(21-27-11-6-10-26-9-4-5-12-30(26)27)23-31-36(18-17-32(39)37(28)31)33(40)34-20-25-7-2-1-3-8-25/h1-16,28,31,38H,17-23H2,(H,34,40)/t28-,31?/m0/s1.
What are the key properties of (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4-oxo-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 171353499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).