(2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol

C24H39ClN2O2 — CID 143524843

IUPAC(2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol
SMILESCC([C@@H](CO)NC(O)C1CCCC1)N1CCC2(C=C3CC(Cl)CC=C32)C(C)(C)C1
InChIInChI=1S/C24H39ClN2O2/c1-16(21(14-28)26-22(29)17-6-4-5-7-17)27-11-10-24(23(2,3)15-27)13-18-12-19(25)8-9-20(18)24/h9,13,16-17,19,21-22,26,28-29H,4-8,10-12,14-15H2,1-3H3/t16?,19?,21-,22?,24?/m1/s1
InChIKeyHXGQGPLESAXFFC-PJLAYTFRSA-N
MW423.04 g/mol
LogP3.82
Rot. Bonds6

About (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol

(2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol (PubChem CID 143524843) has the molecular formula C24H39ClN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol
PubChem CID143524843
Molecular FormulaC24H39ClN2O2
Molecular Weight423.04 g/mol
Exact Mass422.27
IUPAC Name(2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol
SMILESCC([C@@H](CO)NC(O)C1CCCC1)N1CCC2(C=C3CC(Cl)CC=C32)C(C)(C)C1
InChIInChI=1S/C24H39ClN2O2/c1-16(21(14-28)26-22(29)17-6-4-5-7-17)27-11-10-24(23(2,3)15-27)13-18-12-19(25)8-9-20(18)24/h9,13,16-17,19,21-22,26,28-29H,4-8,10-12,14-15H2,1-3H3/t16?,19?,21-,22?,24?/m1/s1
InChIKeyHXGQGPLESAXFFC-PJLAYTFRSA-N
XLogP3.82
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol?
The IUPAC name of (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol (CID 143524843) is (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol?
The canonical SMILES for (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol is CC([C@@H](CO)NC(O)C1CCCC1)N1CCC2(C=C3CC(Cl)CC=C32)C(C)(C)C1.
What is the InChIKey of (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol?
The InChIKey is HXGQGPLESAXFFC-PJLAYTFRSA-N. The full InChI is InChI=1S/C24H39ClN2O2/c1-16(21(14-28)26-22(29)17-6-4-5-7-17)27-11-10-24(23(2,3)15-27)13-18-12-19(25)8-9-20(18)24/h9,13,16-17,19,21-22,26,28-29H,4-8,10-12,14-15H2,1-3H3/t16?,19?,21-,22?,24?/m1/s1.
What are the key properties of (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol?
(2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol has a molecular weight of 423.04 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-3',3'-dimethylspiro[bicyclo[4.2.0]octa-1,6-diene-8,4'-piperidine]-1'-yl)-2-[[cyclopentyl(hydroxy)methyl]amino]butan-1-ol is sourced from PubChem (CID 143524843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).