4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile

C25H27ClN2O2 — CID 164684830

IUPAC4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile
SMILESCc1c(-c2cccc(Cl)c2)c2c(c(C#N)c1N1CCCCC1)CCC1(C2)OCCO1
InChIInChI=1S/C25H27ClN2O2/c1-17-23(18-6-5-7-19(26)14-18)21-15-25(29-12-13-30-25)9-8-20(21)22(16-27)24(17)28-10-3-2-4-11-28/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyCBNFXTARVJUOQD-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.41
Rot. Bonds2

About 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile

4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 164684830) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile
PubChem CID164684830
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile
SMILESCc1c(-c2cccc(Cl)c2)c2c(c(C#N)c1N1CCCCC1)CCC1(C2)OCCO1
InChIInChI=1S/C25H27ClN2O2/c1-17-23(18-6-5-7-19(26)14-18)21-15-25(29-12-13-30-25)9-8-20(21)22(16-27)24(17)28-10-3-2-4-11-28/h5-7,14H,2-4,8-13,15H2,1H3
InChIKeyCBNFXTARVJUOQD-UHFFFAOYSA-N
XLogP5.41
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
CID 133498198
2-benzyl-5-methyl-3,4-diphenyl-6-piperidin-1-ylbenzonitrile
CID 164686950
1-(3-chlorophenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 2346933
4-(3-chlorophenyl)-5-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82118172
2-amino-6-(3-chlorophenyl)-4-(2,4-dimethylphenyl)-5-methylpyridine-3-carbonitrile
CID 3326015
4,6-dichloro-5-(3-chlorophenyl)-2-pyrrolidin-1-ylpyrimidine
CID 79441260
2-amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591730
2-amino-6-(3-chlorophenyl)-4-(2,6-dichlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3328152
4-methyl-5-phenyl-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
CID 14144309
5-(3-chlorophenyl)-4-methyl-12-piperidin-1-yl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 135904438
3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583445
3,3-dimethyl-8-phenyl-6-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 752329

Frequently Asked Questions

What is the IUPAC name of 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile?
The IUPAC name of 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile (CID 164684830) is 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile?
The canonical SMILES for 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile is Cc1c(-c2cccc(Cl)c2)c2c(c(C#N)c1N1CCCCC1)CCC1(C2)OCCO1.
What is the InChIKey of 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile?
The InChIKey is CBNFXTARVJUOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-17-23(18-6-5-7-19(26)14-18)21-15-25(29-12-13-30-25)9-8-20(21)22(16-27)24(17)28-10-3-2-4-11-28/h5-7,14H,2-4,8-13,15H2,1H3.
What are the key properties of 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile?
4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 422.96 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(3-chlorophenyl)-3'-methyl-2'-piperidin-1-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 164684830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).