4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid

C25H29N3O4 — CID 171840789

IUPAC4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC2COCCN2CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29N3O4/c1-16-11-23(31-2)21(20-7-8-26-24(16)20)13-28-12-19-15-32-10-9-27(19)14-22(28)17-3-5-18(6-4-17)25(29)30/h3-8,11,19,22,26H,9-10,12-15H2,1-2H3,(H,29,30)
InChIKeyZECUTQCNZVPDOS-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.44
Rot. Bonds5

About 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid

4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid (PubChem CID 171840789) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
PubChem CID171840789
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC2COCCN2CC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H29N3O4/c1-16-11-23(31-2)21(20-7-8-26-24(16)20)13-28-12-19-15-32-10-9-27(19)14-22(28)17-3-5-18(6-4-17)25(29)30/h3-8,11,19,22,26H,9-10,12-15H2,1-2H3,(H,29,30)
InChIKeyZECUTQCNZVPDOS-UHFFFAOYSA-N
XLogP3.44
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid with MolForge

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Related Compounds

4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
4-[(1S,2S,6R,10S)-11-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,11-diazatricyclo[6.4.0.02,6]dodecan-10-yl]benzoic acid
CID 178167237
4-[(1R,2S,4R,8R)-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
CID 178167246
4-[(1S,2S,4R,8R)-3,3-difluoro-9-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,9-diazatricyclo[4.4.0.02,4]decan-8-yl]benzoic acid
CID 178167261
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid
CID 166158220
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
CID 166158439
4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
CID 174348461

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid?
The IUPAC name of 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid (CID 171840789) is 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid?
The canonical SMILES for 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC2COCCN2CC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid?
The InChIKey is ZECUTQCNZVPDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-11-23(31-2)21(20-7-8-26-24(16)20)13-28-12-19-15-32-10-9-27(19)14-22(28)17-3-5-18(6-4-17)25(29)30/h3-8,11,19,22,26H,9-10,12-15H2,1-2H3,(H,29,30).
What are the key properties of 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid?
4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-7-yl]benzoic acid is sourced from PubChem (CID 171840789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).