1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone

C29H39N3O4 — CID 110073443

IUPAC1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1
InChIInChI=1S/C29H39N3O4/c1-23(33)32-18-8-16-30(26-13-19-36-20-14-26)15-7-17-31(22-25-10-3-5-11-27(25)32)29(34)21-24-9-4-6-12-28(24)35-2/h3-6,9-12,26H,7-8,13-22H2,1-2H3
InChIKeyCQABARUECVLJAS-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone

1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 110073443) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID110073443
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1
InChIInChI=1S/C29H39N3O4/c1-23(33)32-18-8-16-30(26-13-19-36-20-14-26)15-7-17-31(22-25-10-3-5-11-27(25)32)29(34)21-24-9-4-6-12-28(24)35-2/h3-6,9-12,26H,7-8,13-22H2,1-2H3
InChIKeyCQABARUECVLJAS-UHFFFAOYSA-N
XLogP3.89
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110073427
2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-(oxan-4-yl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133071649
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
CID 110068240
1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one
CID 110065297
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
2-methoxy-1-[6-(oxan-4-yl)-9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110064549
1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110075770
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone (CID 110073443) is 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCCN(C2CCOCC2)CCCN(C(C)=O)c2ccccc2C1.
What is the InChIKey of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is CQABARUECVLJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-23(33)32-18-8-16-30(26-13-19-36-20-14-26)15-7-17-31(22-25-10-3-5-11-27(25)32)29(34)21-24-9-4-6-12-28(24)35-2/h3-6,9-12,26H,7-8,13-22H2,1-2H3.
What are the key properties of 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?
1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 493.65 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 110073443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).