(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C25H29N3O3 — CID 95858973

IUPAC(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C[C@H]3CCCO3)C23CCCC3)nc1
InChIInChI=1S/C25H29N3O3/c1-17-10-11-21(26-15-17)27-23(29)22-19-8-2-3-9-20(19)24(30)28(16-18-7-6-14-31-18)25(22)12-4-5-13-25/h2-3,8-11,15,18,22H,4-7,12-14,16H2,1H3,(H,26,27,29)/t18-,22-/m1/s1
InChIKeyZOQFMDLUNIWFIA-XMSQKQJNSA-N
MW419.53 g/mol
LogP4.06
Rot. Bonds4

About (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 95858973) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID95858973
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C[C@H]3CCCO3)C23CCCC3)nc1
InChIInChI=1S/C25H29N3O3/c1-17-10-11-21(26-15-17)27-23(29)22-19-8-2-3-9-20(19)24(30)28(16-18-7-6-14-31-18)25(22)12-4-5-13-25/h2-3,8-11,15,18,22H,4-7,12-14,16H2,1H3,(H,26,27,29)/t18-,22-/m1/s1
InChIKeyZOQFMDLUNIWFIA-XMSQKQJNSA-N
XLogP4.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557786
(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 94217929
(4S)-N-(2-methoxyphenyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 97161800
N-butan-2-yl-1-oxo-2-(oxolan-2-ylmethyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 53368453
(4R)-N-[(2S)-butan-2-yl]-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 98233621
(4S)-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95389535
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
(4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859122
(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557161
(4R)-2-(2-methylpropyl)-N-(6-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557960
(4R)-2-(2-methylpropyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95390569
(4R)-2-[(2R)-butan-2-yl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95391569

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 95858973) is (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is Cc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(C[C@H]3CCCO3)C23CCCC3)nc1.
What is the InChIKey of (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is ZOQFMDLUNIWFIA-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-10-11-21(26-15-17)27-23(29)22-19-8-2-3-9-20(19)24(30)28(16-18-7-6-14-31-18)25(22)12-4-5-13-25/h2-3,8-11,15,18,22H,4-7,12-14,16H2,1H3,(H,26,27,29)/t18-,22-/m1/s1.
What are the key properties of (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-methyl-2-pyridinyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 95858973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).