3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one

C22H31NO3 — CID 158773494

IUPAC3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one
SMILESCOCCc1cc(C(=O)CC[C@@]2(O)CCCC(C)C2)c2c(C)cccn12
InChIInChI=1S/C22H31NO3/c1-16-6-4-10-22(25,15-16)11-8-20(24)19-14-18(9-13-26-3)23-12-5-7-17(2)21(19)23/h5,7,12,14,16,25H,4,6,8-11,13,15H2,1-3H3/t16?,22-/m0/s1
InChIKeyDMFXRPYXKFHWOQ-XLDIYJRPSA-N
MW357.49 g/mol
LogP4.34
Rot. Bonds7

About 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one

3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one (PubChem CID 158773494) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one
PubChem CID158773494
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one
SMILESCOCCc1cc(C(=O)CC[C@@]2(O)CCCC(C)C2)c2c(C)cccn12
InChIInChI=1S/C22H31NO3/c1-16-6-4-10-22(25,15-16)11-8-20(24)19-14-18(9-13-26-3)23-12-5-7-17(2)21(19)23/h5,7,12,14,16,25H,4,6,8-11,13,15H2,1-3H3/t16?,22-/m0/s1
InChIKeyDMFXRPYXKFHWOQ-XLDIYJRPSA-N
XLogP4.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one with MolForge

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Related Compounds

8-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118861259
N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(2-methoxyethyl)-8-methylindolizine-1-carboxamide
CID 118861251
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
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-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]ethanone;1-fluoro-1,4-dimethylcyclohexane
CID 145010897
(E)-1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-4-(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)but-2-en-1-one
CID 167131685
1-[8-chloro-3-(2-methoxyethyl)indolizin-1-yl]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
CID 145010917
ethyl 3-(1-hydroxy-3-methylcyclohexyl)propanoate
CID 66323405
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2,3-dimethylbenzamide
CID 65124003
8-chloro-3-cyclobutyl-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]indolizine-1-carboxamide
CID 118693067
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3,4-dimethylbenzamide
CID 65124144
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3-(methoxymethyl)benzamide
CID 65124255

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one?
The IUPAC name of 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one (CID 158773494) is 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one is COCCc1cc(C(=O)CC[C@@]2(O)CCCC(C)C2)c2c(C)cccn12.
What is the InChIKey of 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one?
The InChIKey is DMFXRPYXKFHWOQ-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H31NO3/c1-16-6-4-10-22(25,15-16)11-8-20(24)19-14-18(9-13-26-3)23-12-5-7-17(2)21(19)23/h5,7,12,14,16,25H,4,6,8-11,13,15H2,1-3H3/t16?,22-/m0/s1.
What are the key properties of 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one?
3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one has a molecular weight of 357.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-hydroxy-3-methylcyclohexyl]-1-[3-(2-methoxyethyl)-8-methylindolizin-1-yl]propan-1-one is sourced from PubChem (CID 158773494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).