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

C23H32N2O3 — CID 98233621

IUPAC(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2
InChIInChI=1S/C23H32N2O3/c1-3-16(2)24-21(26)20-18-10-4-5-11-19(18)22(27)25(15-17-9-8-14-28-17)23(20)12-6-7-13-23/h4-5,10-11,16-17,20H,3,6-9,12-15H2,1-2H3,(H,24,26)/t16-,17+,20-/m0/s1
InChIKeyIXYSNJPFISXRPY-QKLQHJQFSA-N
MW384.52 g/mol
LogP3.63
Rot. Bonds5

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

(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 98233621) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID98233621
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2
InChIInChI=1S/C23H32N2O3/c1-3-16(2)24-21(26)20-18-10-4-5-11-19(18)22(27)25(15-17-9-8-14-28-17)23(20)12-6-7-13-23/h4-5,10-11,16-17,20H,3,6-9,12-15H2,1-2H3,(H,24,26)/t16-,17+,20-/m0/s1
InChIKeyIXYSNJPFISXRPY-QKLQHJQFSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 98233621) is (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is CC[C@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2.
What is the InChIKey of (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is IXYSNJPFISXRPY-QKLQHJQFSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-3-16(2)24-21(26)20-18-10-4-5-11-19(18)22(27)25(15-17-9-8-14-28-17)23(20)12-6-7-13-23/h4-5,10-11,16-17,20H,3,6-9,12-15H2,1-2H3,(H,24,26)/t16-,17+,20-/m0/s1.
What are the key properties of (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 98233621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).