1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane

C33H43N3O3 — CID 144758479

IUPAC1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane
SMILESCC.CC1CCN(C(=O)C(C)Cc2ccc(-c3ncc(C4=CC=CC(C)(C)C=C4)cn3)cc2)CC(C(=O)O)C1
InChIInChI=1S/C31H37N3O3.C2H6/c1-21-12-15-34(20-26(16-21)30(36)37)29(35)22(2)17-23-7-9-25(10-8-23)28-32-18-27(19-33-28)24-6-5-13-31(3,4)14-11-24;1-2/h5-11,13-14,18-19,21-22,26H,12,15-17,20H2,1-4H3,(H,36,37);1-2H3
InChIKeyKNUBWYNEOVZUQA-UHFFFAOYSA-N
MW529.73 g/mol
LogP6.84
Rot. Bonds6

About 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane

1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane (PubChem CID 144758479) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane
PubChem CID144758479
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC Name1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane
SMILESCC.CC1CCN(C(=O)C(C)Cc2ccc(-c3ncc(C4=CC=CC(C)(C)C=C4)cn3)cc2)CC(C(=O)O)C1
InChIInChI=1S/C31H37N3O3.C2H6/c1-21-12-15-34(20-26(16-21)30(36)37)29(35)22(2)17-23-7-9-25(10-8-23)28-32-18-27(19-33-28)24-6-5-13-31(3,4)14-11-24;1-2/h5-11,13-14,18-19,21-22,26H,12,15-17,20H2,1-4H3,(H,36,37);1-2H3
InChIKeyKNUBWYNEOVZUQA-UHFFFAOYSA-N
XLogP6.84
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane with MolForge

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Related Compounds

3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide
CID 144758535
1-[(2S)-2-methyl-3-[4-[5-[4-(5-methylhexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]-N-oxoazetidine-3-carboxamide
CID 155085021
1-[2-[(4-cyclopropylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 123569169
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid
CID 154964765
1-[3-[4-(5-methylpyrimidin-2-yl)phenyl]-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 122469037
1-[2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-3-methylpentanoyl]azetidine-3-carboxylic acid
CID 155085009
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
acetic acid;1-[2-amino-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 122447222
1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-dimethylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 121407045
1-[2-[(4-ethylbenzoyl)amino]-3-[4-[5-[4-(4-propylcyclohexyl)cyclohexyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
CID 145005870
1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]azetidine-3-carboxylic acid
CID 118678956

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane?
The IUPAC name of 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane (CID 144758479) is 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane.
What is the SMILES notation for 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane?
The canonical SMILES for 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane is CC.CC1CCN(C(=O)C(C)Cc2ccc(-c3ncc(C4=CC=CC(C)(C)C=C4)cn3)cc2)CC(C(=O)O)C1.
What is the InChIKey of 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane?
The InChIKey is KNUBWYNEOVZUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3.C2H6/c1-21-12-15-34(20-26(16-21)30(36)37)29(35)22(2)17-23-7-9-25(10-8-23)28-32-18-27(19-33-28)24-6-5-13-31(3,4)14-11-24;1-2/h5-11,13-14,18-19,21-22,26H,12,15-17,20H2,1-4H3,(H,36,37);1-2H3.
What are the key properties of 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane?
1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane has a molecular weight of 529.73 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanoyl]-5-methylazepane-3-carboxylic acid;ethane is sourced from PubChem (CID 144758479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).