[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone

C24H29N5O2 — CID 176503776

IUPAC[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone
SMILESCC(C)Cn1cnc2cc(C(=O)N3CCN4[C@@H](COC[C@@H]4c4ccccc4)C3)cnc21
InChIInChI=1S/C24H29N5O2/c1-17(2)12-28-16-26-21-10-19(11-25-23(21)28)24(30)27-8-9-29-20(13-27)14-31-15-22(29)18-6-4-3-5-7-18/h3-7,10-11,16-17,20,22H,8-9,12-15H2,1-2H3/t20-,22-/m1/s1
InChIKeyIJIVNOARWBHKQL-IFMALSPDSA-N
MW419.53 g/mol
LogP2.99
Rot. Bonds4

About [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone

[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 176503776) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID176503776
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone
SMILESCC(C)Cn1cnc2cc(C(=O)N3CCN4[C@@H](COC[C@@H]4c4ccccc4)C3)cnc21
InChIInChI=1S/C24H29N5O2/c1-17(2)12-28-16-26-21-10-19(11-25-23(21)28)24(30)27-8-9-29-20(13-27)14-31-15-22(29)18-6-4-3-5-7-18/h3-7,10-11,16-17,20,22H,8-9,12-15H2,1-2H3/t20-,22-/m1/s1
InChIKeyIJIVNOARWBHKQL-IFMALSPDSA-N
XLogP2.99
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone (CID 176503776) is [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone is CC(C)Cn1cnc2cc(C(=O)N3CCN4[C@@H](COC[C@@H]4c4ccccc4)C3)cnc21.
What is the InChIKey of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is IJIVNOARWBHKQL-IFMALSPDSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17(2)12-28-16-26-21-10-19(11-25-23(21)28)24(30)27-8-9-29-20(13-27)14-31-15-22(29)18-6-4-3-5-7-18/h3-7,10-11,16-17,20,22H,8-9,12-15H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone?
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 176503776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).