(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C24H29N3O2 — CID 96557161

IUPAC(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCc1ccnc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)C23CCCC3)c1
InChIInChI=1S/C24H29N3O2/c1-16(2)15-27-23(29)19-9-5-4-8-18(19)21(24(27)11-6-7-12-24)22(28)26-20-14-17(3)10-13-25-20/h4-5,8-10,13-14,16,21H,6-7,11-12,15H2,1-3H3,(H,25,26,28)/t21-/m1/s1
InChIKeyANLRITUMXGODDN-OAQYLSRUSA-N
MW391.52 g/mol
LogP4.54
Rot. Bonds4

About (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 96557161) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID96557161
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCc1ccnc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)C23CCCC3)c1
InChIInChI=1S/C24H29N3O2/c1-16(2)15-27-23(29)19-9-5-4-8-18(19)21(24(27)11-6-7-12-24)22(28)26-20-14-17(3)10-13-25-20/h4-5,8-10,13-14,16,21H,6-7,11-12,15H2,1-3H3,(H,25,26,28)/t21-/m1/s1
InChIKeyANLRITUMXGODDN-OAQYLSRUSA-N
XLogP4.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide with MolForge

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Related Compounds

(4S)-2-(2-methylpropyl)-1-oxo-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859122
(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
N-(3-acetamidophenyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 56761526
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
(4R)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95388861
methyl (2R)-2-[[2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 91636570
methyl (2R)-2-[[(4S)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984529
methyl (2R)-2-[[(4R)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]propanoate
CID 99984524
(4R)-N-(3-ethoxypropyl)-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859808
N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 75465740
(4R)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-2-ylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 96557786

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 96557161) is (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is Cc1ccnc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)C23CCCC3)c1.
What is the InChIKey of (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is ANLRITUMXGODDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16(2)15-27-23(29)19-9-5-4-8-18(19)21(24(27)11-6-7-12-24)22(28)26-20-14-17(3)10-13-25-20/h4-5,8-10,13-14,16,21H,6-7,11-12,15H2,1-3H3,(H,25,26,28)/t21-/m1/s1.
What are the key properties of (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
(4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-methylpropyl)-N-(4-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 96557161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).