[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol

C24H29N3O3 — CID 22491422

IUPAC[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1OCC1CCC2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C24H29N3O3/c1-17-6-7-18(15-28)12-23(17)29-16-19-8-9-20-14-27(11-10-26(20)13-19)24-21-4-2-3-5-22(21)30-25-24/h2-7,12,19-20,28H,8-11,13-16H2,1H3
InChIKeyOMMMCQDVXPNPQH-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.61
Rot. Bonds5

About [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol

[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol (PubChem CID 22491422) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol
PubChem CID22491422
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol
SMILESCc1ccc(CO)cc1OCC1CCC2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C24H29N3O3/c1-17-6-7-18(15-28)12-23(17)29-16-19-8-9-20-14-27(11-10-26(20)13-19)24-21-4-2-3-5-22(21)30-25-24/h2-7,12,19-20,28H,8-11,13-16H2,1H3
InChIKeyOMMMCQDVXPNPQH-UHFFFAOYSA-N
XLogP3.61
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol (CID 22491422) is [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol is Cc1ccc(CO)cc1OCC1CCC2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol?
The InChIKey is OMMMCQDVXPNPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-17-6-7-18(15-28)12-23(17)29-16-19-8-9-20-14-27(11-10-26(20)13-19)24-21-4-2-3-5-22(21)30-25-24/h2-7,12,19-20,28H,8-11,13-16H2,1H3.
What are the key properties of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol?
[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol has a molecular weight of 407.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol is sourced from PubChem (CID 22491422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).