N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide

C21H27ClN2O2 — CID 140700138

IUPACN-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide
SMILESO=C(NC[C@@]1(O)CCC[C@@H](CCl)C1C1CCC1)c1ccn2ccccc12
InChIInChI=1S/C21H27ClN2O2/c22-13-16-7-4-10-21(26,19(16)15-5-3-6-15)14-23-20(25)17-9-12-24-11-2-1-8-18(17)24/h1-2,8-9,11-12,15-16,19,26H,3-7,10,13-14H2,(H,23,25)/t16-,19?,21-/m0/s1
InChIKeyBGRVEQJGERGENX-NUOXSBERSA-N
MW374.91 g/mol
LogP3.86
Rot. Bonds5

About N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide

N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide (PubChem CID 140700138) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide
PubChem CID140700138
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide
SMILESO=C(NC[C@@]1(O)CCC[C@@H](CCl)C1C1CCC1)c1ccn2ccccc12
InChIInChI=1S/C21H27ClN2O2/c22-13-16-7-4-10-21(26,19(16)15-5-3-6-15)14-23-20(25)17-9-12-24-11-2-1-8-18(17)24/h1-2,8-9,11-12,15-16,19,26H,3-7,10,13-14H2,(H,23,25)/t16-,19?,21-/m0/s1
InChIKeyBGRVEQJGERGENX-NUOXSBERSA-N
XLogP3.86
TPSA53.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide
CID 140700137
N-[[2-(chloromethyl)cyclopentyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103122654
N-[[2-(chloromethyl)cyclopentyl]methyl]-1-methylindazole-3-carboxamide
CID 103122653
N-(2-hydroxy-3-morpholin-4-ylpropyl)indolizine-1-carboxamide
CID 154766043
2-cyclobutyloxy-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539711
1-[(pyrazolo[1,5-a]pyridine-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 103791309
N-[(4-hydroxyoxan-4-yl)methyl]-1-methylindole-3-carboxamide
CID 79037076
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65113744
N-[[2-cyclopropyl-1-(hydroxymethyl)cyclohexyl]methyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 140545812
N-[(1-hydroxycyclohexyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 111459389
2-chloro-N-[[1-(1-methylindol-3-yl)cyclopropyl]methyl]benzamide
CID 113084942
N-[[1-(chloromethyl)cyclopropyl]methyl]naphthalene-1-carboxamide
CID 115456005

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide?
The IUPAC name of N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide (CID 140700138) is N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide.
What is the SMILES notation for N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide?
The canonical SMILES for N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide is O=C(NC[C@@]1(O)CCC[C@@H](CCl)C1C1CCC1)c1ccn2ccccc12.
What is the InChIKey of N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide?
The InChIKey is BGRVEQJGERGENX-NUOXSBERSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-13-16-7-4-10-21(26,19(16)15-5-3-6-15)14-23-20(25)17-9-12-24-11-2-1-8-18(17)24/h1-2,8-9,11-12,15-16,19,26H,3-7,10,13-14H2,(H,23,25)/t16-,19?,21-/m0/s1.
What are the key properties of N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide?
N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide has a molecular weight of 374.91 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R)-3-(chloromethyl)-2-cyclobutyl-1-hydroxycyclohexyl]methyl]indolizine-1-carboxamide is sourced from PubChem (CID 140700138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).