2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide

C27H34N2O2 — CID 164633215

IUPAC2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1)NC1CCCC1
InChIInChI=1S/C27H34N2O2/c30-26(28-23-11-5-6-12-23)19-24-18-22-10-4-7-13-25(22)27(31-24)14-16-29(17-15-27)20-21-8-2-1-3-9-21/h1-4,7-10,13,23-24H,5-6,11-12,14-20H2,(H,28,30)/t24-/m1/s1
InChIKeyPSZKUXIKMXUWGY-XMMPIXPASA-N
MW418.58 g/mol
LogP4.57
Rot. Bonds5

About 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide

2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide (PubChem CID 164633215) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide
PubChem CID164633215
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1)NC1CCCC1
InChIInChI=1S/C27H34N2O2/c30-26(28-23-11-5-6-12-23)19-24-18-22-10-4-7-13-25(22)27(31-24)14-16-29(17-15-27)20-21-8-2-1-3-9-21/h1-4,7-10,13,23-24H,5-6,11-12,14-20H2,(H,28,30)/t24-/m1/s1
InChIKeyPSZKUXIKMXUWGY-XMMPIXPASA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11824300
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CID 49798679
CID 49798679
CID 54580478
CID 54580478
CID 54585395
CID 54585395
CID 122181144
CID 122181144
CID 122181147
CID 122181147
CID 122181151
CID 122181151
CID 122181153
CID 122181153
CID 122181238
CID 122181238

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide (CID 164633215) is 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide is O=C(C[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1)NC1CCCC1.
What is the InChIKey of 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide?
The InChIKey is PSZKUXIKMXUWGY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N2O2/c30-26(28-23-11-5-6-12-23)19-24-18-22-10-4-7-13-25(22)27(31-24)14-16-29(17-15-27)20-21-8-2-1-3-9-21/h1-4,7-10,13,23-24H,5-6,11-12,14-20H2,(H,28,30)/t24-/m1/s1.
What are the key properties of 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide?
2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide has a molecular weight of 418.58 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 164633215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).