bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one

C22H25NO5 — CID 159730311

IUPACbis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1(n2ccc(-c3ccccc3)c2)CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C20H25NO.2CO2/c1-16(2)19(22)20(12-7-4-8-13-20)21-14-11-18(15-21)17-9-5-3-6-10-17;2*2-1-3/h3,5-6,9-11,14-16H,4,7-8,12-13H2,1-2H3;;
InChIKeyNBDSPPRPQJVFDJ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.87
Rot. Bonds4

About bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one

bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one (PubChem CID 159730311) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Namebis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
PubChem CID159730311
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namebis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1(n2ccc(-c3ccccc3)c2)CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C20H25NO.2CO2/c1-16(2)19(22)20(12-7-4-8-13-20)21-14-11-18(15-21)17-9-5-3-6-10-17;2*2-1-3/h3,5-6,9-11,14-16H,4,7-8,12-13H2,1-2H3;;
InChIKeyNBDSPPRPQJVFDJ-UHFFFAOYSA-N
XLogP3.87
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one 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

3,3-dimethyl-1-[(2S)-2-[5-(pyridin-3-yl)pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 9798888
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)-(3-pyridinyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 632765
3,5,6-Trimethyl-2-[1-(3-pyridyl)ethyl]-1,4-benzoquinone
CID 14277765
3,5,6-Trimethyl-2-[phenyl-(3-pyridyl)methyl]-1,4-benzoquinone
CID 14277767
2-[1-(3-Pyridyl)pentyl]-3,5,6-trimethyl-1,4-benzoquinone
CID 14277772
1-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-1-(3-pyridyl)heptane
CID 14277780
(1-Tert-butyl-5-phenyl-1h-pyrrol-3-yl)(phenyl)methanone
CID 288774
2,2'-(Pyridin-4-ylmethylene)bis(5,5-dimethylcyclohexane-1,3-dione)
CID 659511
1-(4-Methylpiperidin-1-yl)-3-phenyl-2-pyrrol-1-ylpropan-1-one
CID 5309107
3-Phenyl-1-piperidin-1-yl-2-pyrrol-1-ylpropan-1-one
CID 5309423

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
The IUPAC name of bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one (CID 159730311) is bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one.
What is the SMILES notation for bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
The canonical SMILES for bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one is CC(C)C(=O)C1(n2ccc(-c3ccccc3)c2)CCCCC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
The InChIKey is NBDSPPRPQJVFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.2CO2/c1-16(2)19(22)20(12-7-4-8-13-20)21-14-11-18(15-21)17-9-5-3-6-10-17;2*2-1-3/h3,5-6,9-11,14-16H,4,7-8,12-13H2,1-2H3;;.
What are the key properties of bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one?
bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one has a molecular weight of 383.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-methyl-1-[1-(3-phenylpyrrol-1-yl)cyclohexyl]propan-1-one is sourced from PubChem (CID 159730311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).