1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol

C29H40N2O4 — CID 177085253

IUPAC1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
SMILESCC(O)CN1COc2ccc(C3(c4ccc5c(c4)CN(CC(C)O)CO5)CCCC(C)C3)cc2C1
InChIInChI=1S/C29H40N2O4/c1-20-5-4-10-29(13-20,25-6-8-27-23(11-25)16-30(18-34-27)14-21(2)32)26-7-9-28-24(12-26)17-31(19-35-28)15-22(3)33/h6-9,11-12,20-22,32-33H,4-5,10,13-19H2,1-3H3
InChIKeyOZGMLWJZZQBEMK-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.25
Rot. Bonds6

About 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol

1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol (PubChem CID 177085253) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
PubChem CID177085253
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
SMILESCC(O)CN1COc2ccc(C3(c4ccc5c(c4)CN(CC(C)O)CO5)CCCC(C)C3)cc2C1
InChIInChI=1S/C29H40N2O4/c1-20-5-4-10-29(13-20,25-6-8-27-23(11-25)16-30(18-34-27)14-21(2)32)26-7-9-28-24(12-26)17-31(19-35-28)15-22(3)33/h6-9,11-12,20-22,32-33H,4-5,10,13-19H2,1-3H3
InChIKeyOZGMLWJZZQBEMK-UHFFFAOYSA-N
XLogP4.25
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol with MolForge

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Related Compounds

1-[6-[1-[3-(2-hydroxypropyl)-8-methyl-2,4-dihydro-1,3-benzoxazin-6-yl]cyclododecyl]-8-methyl-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol
CID 177085279
4-[6-[8-[3-(3-hydroxybutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-8-tricyclo[5.2.1.02,6]decanyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butan-2-ol
CID 177085281
[1-(aminomethyl)-3-methylcyclohexyl]-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 79137707
1-(3-methylpiperidin-1-yl)propan-2-ol
CID 60886125
6-chloro-3-ethyl-2,4-dihydro-1,3-benzoxazine
CID 134384301
(2S)-1-[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95274066
4-[6-[1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
CID 171401345
3-[6-[[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
CID 171403724
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylcyclobutan-1-ol
CID 103564717
12,15-bis[(2S)-2-hydroxypropyl]-9-oxa-1,12,15-triazatricyclo[9.6.1.03,8]octadeca-3(8),4,6-triene-5-carbonitrile
CID 167191234
6-(1-adamantyl)-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 86011389

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
The IUPAC name of 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol (CID 177085253) is 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol.
What is the SMILES notation for 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
The canonical SMILES for 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol is CC(O)CN1COc2ccc(C3(c4ccc5c(c4)CN(CC(C)O)CO5)CCCC(C)C3)cc2C1.
What is the InChIKey of 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
The InChIKey is OZGMLWJZZQBEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-20-5-4-10-29(13-20,25-6-8-27-23(11-25)16-30(18-34-27)14-21(2)32)26-7-9-28-24(12-26)17-31(19-35-28)15-22(3)33/h6-9,11-12,20-22,32-33H,4-5,10,13-19H2,1-3H3.
What are the key properties of 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol?
1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol has a molecular weight of 480.65 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-(2-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-3-methylcyclohexyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-2-ol is sourced from PubChem (CID 177085253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).