(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

C26H26N4O4 — CID 138990373

IUPAC(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESCOc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1
InChIInChI=1S/C26H26N4O4/c1-33-23-7-3-2-6-21(23)26(32)30-12-11-29-16-25(31)28-22-13-18(19-5-4-10-27-14-19)8-9-24(22)34-17-20(29)15-30/h2-10,13-14,20H,11-12,15-17H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyBKQJCQRBUCBESN-FQEVSTJZSA-N
MW458.52 g/mol
LogP2.91
Rot. Bonds3

About (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (PubChem CID 138990373) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.

Molecular Properties

Compound Name(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
PubChem CID138990373
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESCOc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1
InChIInChI=1S/C26H26N4O4/c1-33-23-7-3-2-6-21(23)26(32)30-12-11-29-16-25(31)28-22-13-18(19-5-4-10-27-14-19)8-9-24(22)34-17-20(29)15-30/h2-10,13-14,20H,11-12,15-17H2,1H3,(H,28,31)/t20-/m0/s1
InChIKeyBKQJCQRBUCBESN-FQEVSTJZSA-N
XLogP2.91
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one with MolForge

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Related Compounds

(14aS)-7-oxo-N-propyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990384
(14aS)-10-phenyl-2-(1,3-thiazole-2-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990168
(14aR)-10-(3-methoxyphenyl)-2-propanoyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990469
(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990177
(14aR)-10-(2-methyl-1,2,4-triazol-3-yl)-2-(pyridine-4-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990298
(14aR)-10-(2-fluoro-3-pyridinyl)-7-oxo-N-propyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990354
(14aR)-10-(2,4-difluorophenyl)-7-oxo-N-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990463
(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990447
(14aR)-10-(3,5-dimethyl-1,2-oxazol-4-yl)-7-oxo-N-propyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990423
(2-methoxyphenyl)-[(3S)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 95107411
2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787329
(2-methoxyphenyl)-(2-pyrazin-2-ylmorpholin-4-yl)methanone
CID 127246249

Frequently Asked Questions

What is the IUPAC name of (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The IUPAC name of (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (CID 138990373) is (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.
What is the SMILES notation for (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The canonical SMILES for (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is COc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4)ccc3OC[C@@H]2C1.
What is the InChIKey of (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The InChIKey is BKQJCQRBUCBESN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-33-23-7-3-2-6-21(23)26(32)30-12-11-29-16-25(31)28-22-13-18(19-5-4-10-27-14-19)8-9-24(22)34-17-20(29)15-30/h2-10,13-14,20H,11-12,15-17H2,1H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one has a molecular weight of 458.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is sourced from PubChem (CID 138990373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).