(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide

C24H28N4O4 — CID 138990498

IUPAC(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)NC4CC4)C[C@@H]2CO3)c1
InChIInChI=1S/C24H28N4O4/c1-31-20-4-2-3-16(11-20)17-5-8-22-21(12-17)26-23(29)14-27-9-10-28(13-19(27)15-32-22)24(30)25-18-6-7-18/h2-5,8,11-12,18-19H,6-7,9-10,13-15H2,1H3,(H,25,30)(H,26,29)/t19-/m1/s1
InChIKeyMDYKDDIXRBNUJX-LJQANCHMSA-N
MW436.51 g/mol
LogP2.55
Rot. Bonds3

About (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide

(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide (PubChem CID 138990498) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide.

Molecular Properties

Compound Name(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
PubChem CID138990498
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)NC4CC4)C[C@@H]2CO3)c1
InChIInChI=1S/C24H28N4O4/c1-31-20-4-2-3-16(11-20)17-5-8-22-21(12-17)26-23(29)14-27-9-10-28(13-19(27)15-32-22)24(30)25-18-6-7-18/h2-5,8,11-12,18-19H,6-7,9-10,13-15H2,1H3,(H,25,30)(H,26,29)/t19-/m1/s1
InChIKeyMDYKDDIXRBNUJX-LJQANCHMSA-N
XLogP2.55
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide with MolForge

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Related Compounds

(14aR)-2-(cyclopentanecarbonyl)-10-(3-methoxyphenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990474
(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
(14aR)-N-cyclopropyl-10-(3,5-dimethyl-1,2-oxazol-4-yl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990422
(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
(14aR)-10-(3-methoxyphenyl)-2-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990490
(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-(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
(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)-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 138990400
(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990381
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23940913

Frequently Asked Questions

What is the IUPAC name of (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide?
The IUPAC name of (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide (CID 138990498) is (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide.
What is the SMILES notation for (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide?
The canonical SMILES for (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide is COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)NC4CC4)C[C@@H]2CO3)c1.
What is the InChIKey of (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide?
The InChIKey is MDYKDDIXRBNUJX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-31-20-4-2-3-16(11-20)17-5-8-22-21(12-17)26-23(29)14-27-9-10-28(13-19(27)15-32-22)24(30)25-18-6-7-18/h2-5,8,11-12,18-19H,6-7,9-10,13-15H2,1H3,(H,25,30)(H,26,29)/t19-/m1/s1.
What are the key properties of (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide?
(14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14aR)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide is sourced from PubChem (CID 138990498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).