1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one

C22H29ClN2O3 — CID 145010917

IUPAC1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
SMILES[H]/N=C(/CC1(O)CCCC(C)(C)C1)C(=O)c1cc(CCOC)n2cccc(Cl)c12
InChIInChI=1S/C22H29ClN2O3/c1-21(2)8-5-9-22(27,14-21)13-18(24)20(26)16-12-15(7-11-28-3)25-10-4-6-17(23)19(16)25/h4,6,10,12,24,27H,5,7-9,11,13-14H2,1-3H3/b24-18-
InChIKeyLWZHEIKLAWDFGU-MOHJPFBDSA-N
MW404.94 g/mol
LogP4.71
Rot. Bonds7

About 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one

1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one (PubChem CID 145010917) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one.

Molecular Properties

Compound Name1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
PubChem CID145010917
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
SMILES[H]/N=C(/CC1(O)CCCC(C)(C)C1)C(=O)c1cc(CCOC)n2cccc(Cl)c12
InChIInChI=1S/C22H29ClN2O3/c1-21(2)8-5-9-22(27,14-21)13-18(24)20(26)16-12-15(7-11-28-3)25-10-4-6-17(23)19(16)25/h4,6,10,12,24,27H,5,7-9,11,13-14H2,1-3H3/b24-18-
InChIKeyLWZHEIKLAWDFGU-MOHJPFBDSA-N
XLogP4.71
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-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

8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118693014
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone
CID 145010898
8-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118861259
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
CID 145010897
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-[(1R)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-[(1S)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-[(1S)-3,3-difluoro-1-hydroxycyclohexyl]propan-1-one;1-[8-chloro-3-(oxolan-3-yl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one
CID 158439027
8-chloro-N-[(3,3-difluoroborinan-1-yl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 174014228
1-[[1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]ethenylamino]methyl]-3-fluoro-3-methylcyclohexan-1-ol
CID 167131653
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(2-methoxyethyl)-8-methylindolizine-1-carboxamide
CID 118861251
(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
CID 167131602
1-(8-chloro-3-cyclobutylindolizin-1-yl)-3-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]propan-1-one;1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]-3-(3,3-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(2-ethoxyethyl)indolizin-1-yl]-3-(4,4-difluoro-1-hydroxycyclohexyl)propan-1-one;1-[8-chloro-3-(4,4,4-trideuteriobutyl)indolizin-1-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 162025084
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylcyclohexan-1-ol
CID 102856900
8-chloro-3-cyclobutyl-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]indolizine-1-carboxamide
CID 118693067

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one?
The IUPAC name of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one (CID 145010917) is 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one.
What is the SMILES notation for 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one?
The canonical SMILES for 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one is [H]/N=C(/CC1(O)CCCC(C)(C)C1)C(=O)c1cc(CCOC)n2cccc(Cl)c12.
What is the InChIKey of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one?
The InChIKey is LWZHEIKLAWDFGU-MOHJPFBDSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-21(2)8-5-9-22(27,14-21)13-18(24)20(26)16-12-15(7-11-28-3)25-10-4-6-17(23)19(16)25/h4,6,10,12,24,27H,5,7-9,11,13-14H2,1-3H3/b24-18-.
What are the key properties of 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one?
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one has a molecular weight of 404.94 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one is sourced from PubChem (CID 145010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).