4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol

C29H35N3O4 — CID 91386195

IUPAC4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol
SMILESCOc1ccc2ncnc(CCC3(O)CCC(NC(CC4=CC=CCC4)C4=COC=CO4)CC3)c2c1
InChIInChI=1S/C29H35N3O4/c1-34-23-7-8-25-24(18-23)26(31-20-30-25)11-14-29(33)12-9-22(10-13-29)32-27(28-19-35-15-16-36-28)17-21-5-3-2-4-6-21/h2-3,5,7-8,15-16,18-20,22,27,32-33H,4,6,9-14,17H2,1H3
InChIKeyLLPVAYRFVCQRGO-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.23
Rot. Bonds9

About 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol

4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol (PubChem CID 91386195) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol
PubChem CID91386195
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol
SMILESCOc1ccc2ncnc(CCC3(O)CCC(NC(CC4=CC=CCC4)C4=COC=CO4)CC3)c2c1
InChIInChI=1S/C29H35N3O4/c1-34-23-7-8-25-24(18-23)26(31-20-30-25)11-14-29(33)12-9-22(10-13-29)32-27(28-19-35-15-16-36-28)17-21-5-3-2-4-6-21/h2-3,5,7-8,15-16,18-20,22,27,32-33H,4,6,9-14,17H2,1H3
InChIKeyLLPVAYRFVCQRGO-UHFFFAOYSA-N
XLogP5.23
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-3-fluoropiperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 91281604
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine
CID 57265628
2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 91110553
N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-1-[2-(7-methoxyquinoxalin-2-yl)sulfanylethyl]piperidin-4-amine
CID 66747356
2-(6-methoxyquinazolin-4-yl)ethanamine
CID 105455353
4-[(2-chloroquinolin-3-yl)methylamino]-1-[2-(6-methoxyquinolin-4-yl)ethyl]cyclohexan-1-ol
CID 21104621
methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate
CID 57048924
N-[2-(6-methoxyquinazolin-4-yl)ethyl]propanamide
CID 162656758
(1R)-2-[4-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 69373184
4-[2-(6-ethoxyquinolin-4-yl)ethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 66921484
6-methoxy-4-[(3-phenylphenyl)methyl]quinazoline
CID 176664892
2-[(6-methoxyquinazolin-4-yl)amino]ethanol
CID 21002851

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol (CID 91386195) is 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol is COc1ccc2ncnc(CCC3(O)CCC(NC(CC4=CC=CCC4)C4=COC=CO4)CC3)c2c1.
What is the InChIKey of 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol?
The InChIKey is LLPVAYRFVCQRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-34-23-7-8-25-24(18-23)26(31-20-30-25)11-14-29(33)12-9-22(10-13-29)32-27(28-19-35-15-16-36-28)17-21-5-3-2-4-6-21/h2-3,5,7-8,15-16,18-20,22,27,32-33H,4,6,9-14,17H2,1H3.
What are the key properties of 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol?
4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol has a molecular weight of 489.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]-1-[2-(6-methoxyquinazolin-4-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 91386195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).