N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C25H30N2O2 — CID 45495444

IUPACN-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC(C)CCNC(=O)C1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2
InChIInChI=1S/C25H30N2O2/c1-18(2)14-17-26-23(28)22-20-12-6-7-13-21(20)24(29)27(19-10-4-3-5-11-19)25(22)15-8-9-16-25/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)
InChIKeyLAEXHYQEYMXCEI-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.91
Rot. Bonds5

About N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 45495444) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID45495444
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC NameN-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC(C)CCNC(=O)C1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2
InChIInChI=1S/C25H30N2O2/c1-18(2)14-17-26-23(28)22-20-12-6-7-13-21(20)24(29)27(19-10-4-3-5-11-19)25(22)15-8-9-16-25/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28)
InChIKeyLAEXHYQEYMXCEI-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 45495444) is N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CC(C)CCNC(=O)C1c2ccccc2C(=O)N(c2ccccc2)C12CCCC2.
What is the InChIKey of N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is LAEXHYQEYMXCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18(2)14-17-26-23(28)22-20-12-6-7-13-21(20)24(29)27(19-10-4-3-5-11-19)25(22)15-8-9-16-25/h3-7,10-13,18,22H,8-9,14-17H2,1-2H3,(H,26,28).
What are the key properties of N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 45495444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).