N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C25H31N3O2 — CID 92901245

IUPACN-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H31N3O2/c1-18-14-19(2)16-21(15-18)26-23(29)17-28-13-10-20-8-4-5-9-22(20)24(28)25(30)27-11-6-3-7-12-27/h4-5,8-9,14-16,24H,3,6-7,10-13,17H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKeyFHRCOMQZADQPOS-DEOSSOPVSA-N
MW405.54 g/mol
LogP3.85
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 92901245) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID92901245
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H31N3O2/c1-18-14-19(2)16-21(15-18)26-23(29)17-28-13-10-20-8-4-5-9-22(20)24(28)25(30)27-11-6-3-7-12-27/h4-5,8-9,14-16,24H,3,6-7,10-13,17H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKeyFHRCOMQZADQPOS-DEOSSOPVSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 92901245) is N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is FHRCOMQZADQPOS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-14-19(2)16-21(15-18)26-23(29)17-28-13-10-20-8-4-5-9-22(20)24(28)25(30)27-11-6-3-7-12-27/h4-5,8-9,14-16,24H,3,6-7,10-13,17H2,1-2H3,(H,26,29)/t24-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 92901245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).