8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide

C21H29ClN2O3 — CID 118693014

IUPAC8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
SMILESCOCCc1cc(C(=O)NCC2(O)CCCC(C)(C)C2)c2c(Cl)cccn12
InChIInChI=1S/C21H29ClN2O3/c1-20(2)8-5-9-21(26,13-20)14-23-19(25)16-12-15(7-11-27-3)24-10-4-6-17(22)18(16)24/h4,6,10,12,26H,5,7-9,11,13-14H2,1-3H3,(H,23,25)
InChIKeyLNMZQTBKJNWDJX-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.84
Rot. Bonds6

About 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide

8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide (PubChem CID 118693014) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
PubChem CID118693014
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
SMILESCOCCc1cc(C(=O)NCC2(O)CCCC(C)(C)C2)c2c(Cl)cccn12
InChIInChI=1S/C21H29ClN2O3/c1-20(2)8-5-9-21(26,13-20)14-23-19(25)16-12-15(7-11-27-3)24-10-4-6-17(22)18(16)24/h4,6,10,12,26H,5,7-9,11,13-14H2,1-3H3,(H,23,25)
InChIKeyLNMZQTBKJNWDJX-UHFFFAOYSA-N
XLogP3.84
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-(1-hydroxy-3,3-dimethylcyclohexyl)-2-iminopropan-1-one
CID 145010917
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]ethanone
CID 145010898
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
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-3-cyclobutyl-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]indolizine-1-carboxamide
CID 118693067
8-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-3-(oxolan-3-ylmethyl)indolizine-1-carboxamide
CID 118693032
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 121393286
(E)-1-[8-chloro-3-(2-hydroxyethyl)indolizin-1-yl]-4-(3,3-difluoro-1-hydroxycyclohexyl)but-2-en-1-one
CID 167131602

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The IUPAC name of 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide (CID 118693014) is 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide.
What is the SMILES notation for 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The canonical SMILES for 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide is COCCc1cc(C(=O)NCC2(O)CCCC(C)(C)C2)c2c(Cl)cccn12.
What is the InChIKey of 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The InChIKey is LNMZQTBKJNWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-20(2)8-5-9-21(26,13-20)14-23-19(25)16-12-15(7-11-27-3)24-10-4-6-17(22)18(16)24/h4,6,10,12,26H,5,7-9,11,13-14H2,1-3H3,(H,23,25).
What are the key properties of 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide has a molecular weight of 392.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(1-hydroxy-3,3-dimethylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide is sourced from PubChem (CID 118693014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).