2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide

C32H32F2N4O — CID 10029836

IUPAC2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(F)c2)C32CCN(CC3CC3)CC2)c1
InChIInChI=1S/C32H32F2N4O/c33-27-16-28(34)18-29(17-27)36-31(39)21-38-11-8-26-15-25(24-3-1-2-23(14-24)19-35)6-7-30(26)32(38)9-12-37(13-10-32)20-22-4-5-22/h1-3,6-7,14-18,22H,4-5,8-13,20-21H2,(H,36,39)
InChIKeyAYYRWPAUJKOJLP-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.70
Rot. Bonds6

About 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide

2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide (PubChem CID 10029836) has the molecular formula C32H32F2N4O and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide
PubChem CID10029836
Molecular FormulaC32H32F2N4O
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Name2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide
SMILESN#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(F)c2)C32CCN(CC3CC3)CC2)c1
InChIInChI=1S/C32H32F2N4O/c33-27-16-28(34)18-29(17-27)36-31(39)21-38-11-8-26-15-25(24-3-1-2-23(14-24)19-35)6-7-30(26)32(38)9-12-37(13-10-32)20-22-4-5-22/h1-3,6-7,14-18,22H,4-5,8-13,20-21H2,(H,36,39)
InChIKeyAYYRWPAUJKOJLP-UHFFFAOYSA-N
XLogP5.70
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide (CID 10029836) is 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide is N#Cc1cccc(-c2ccc3c(c2)CCN(CC(=O)Nc2cc(F)cc(F)c2)C32CCN(CC3CC3)CC2)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide?
The InChIKey is AYYRWPAUJKOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O/c33-27-16-28(34)18-29(17-27)36-31(39)21-38-11-8-26-15-25(24-3-1-2-23(14-24)19-35)6-7-30(26)32(38)9-12-37(13-10-32)20-22-4-5-22/h1-3,6-7,14-18,22H,4-5,8-13,20-21H2,(H,36,39).
What are the key properties of 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide?
2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide has a molecular weight of 526.63 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)-1'-(cyclopropylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 10029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).