(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C26H30N2O3 — CID 95792434

IUPAC(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C26H30N2O3/c29-24(27-17-20-11-8-16-31-20)23-21-12-4-5-13-22(21)25(30)28(26(23)14-6-7-15-26)18-19-9-2-1-3-10-19/h1-5,9-10,12-13,20,23H,6-8,11,14-18H2,(H,27,29)/t20-,23+/m0/s1
InChIKeyYZURMWSWMUIOTG-NZQKXSOJSA-N
MW418.54 g/mol
LogP4.03
Rot. Bonds5

About (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95792434) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID95792434
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2
InChIInChI=1S/C26H30N2O3/c29-24(27-17-20-11-8-16-31-20)23-21-12-4-5-13-22(21)25(30)28(26(23)14-6-7-15-26)18-19-9-2-1-3-10-19/h1-5,9-10,12-13,20,23H,6-8,11,14-18H2,(H,27,29)/t20-,23+/m0/s1
InChIKeyYZURMWSWMUIOTG-NZQKXSOJSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95792434) is (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2.
What is the InChIKey of (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is YZURMWSWMUIOTG-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-24(27-17-20-11-8-16-31-20)23-21-12-4-5-13-22(21)25(30)28(26(23)14-6-7-15-26)18-19-9-2-1-3-10-19/h1-5,9-10,12-13,20,23H,6-8,11,14-18H2,(H,27,29)/t20-,23+/m0/s1.
What are the key properties of (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95792434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).