8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide

C25H33ClN2O3 — CID 167131689

IUPAC8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
SMILESC=CC(C)(C)C1CCCC(O)(CNC(=O)c2cc(C3CCOC3)n3cccc(Cl)c23)C1
InChIInChI=1S/C25H33ClN2O3/c1-4-24(2,3)18-7-5-10-25(30,14-18)16-27-23(29)19-13-21(17-9-12-31-15-17)28-11-6-8-20(26)22(19)28/h4,6,8,11,13,17-18,30H,1,5,7,9-10,12,14-16H2,2-3H3,(H,27,29)
InChIKeyYVPXDRXBWIDVOC-UHFFFAOYSA-N
MW445.00 g/mol
LogP4.96
Rot. Bonds6

About 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide

8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide (PubChem CID 167131689) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
PubChem CID167131689
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
SMILESC=CC(C)(C)C1CCCC(O)(CNC(=O)c2cc(C3CCOC3)n3cccc(Cl)c23)C1
InChIInChI=1S/C25H33ClN2O3/c1-4-24(2,3)18-7-5-10-25(30,14-18)16-27-23(29)19-13-21(17-9-12-31-15-17)28-11-6-8-20(26)22(19)28/h4,6,8,11,13,17-18,30H,1,5,7,9-10,12,14-16H2,2-3H3,(H,27,29)
InChIKeyYVPXDRXBWIDVOC-UHFFFAOYSA-N
XLogP4.96
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
The IUPAC name of 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide (CID 167131689) is 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide.
What is the SMILES notation for 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
The canonical SMILES for 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide is C=CC(C)(C)C1CCCC(O)(CNC(=O)c2cc(C3CCOC3)n3cccc(Cl)c23)C1.
What is the InChIKey of 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
The InChIKey is YVPXDRXBWIDVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-4-24(2,3)18-7-5-10-25(30,14-18)16-27-23(29)19-13-21(17-9-12-31-15-17)28-11-6-8-20(26)22(19)28/h4,6,8,11,13,17-18,30H,1,5,7,9-10,12,14-16H2,2-3H3,(H,27,29).
What are the key properties of 8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide has a molecular weight of 445.00 g/mol, XLogP of 4.96, 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-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide is sourced from PubChem (CID 167131689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).