N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H28N2O3 — CID 154744908

IUPACN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C24H28N2O3/c1-3-15(2)24(29)26-14-18-10-5-4-8-16(18)12-20(26)23(28)25-22-19-11-7-6-9-17(19)13-21(22)27/h4-11,15,20-22,27H,3,12-14H2,1-2H3,(H,25,28)/t15?,20?,21-,22+/m1/s1
InChIKeyXNZCFZCWBQNKHU-RRUCEAAQSA-N
MW392.50 g/mol
LogP2.76
Rot. Bonds4

About N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 154744908) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID154744908
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C24H28N2O3/c1-3-15(2)24(29)26-14-18-10-5-4-8-16(18)12-20(26)23(28)25-22-19-11-7-6-9-17(19)13-21(22)27/h4-11,15,20-22,27H,3,12-14H2,1-2H3,(H,25,28)/t15?,20?,21-,22+/m1/s1
InChIKeyXNZCFZCWBQNKHU-RRUCEAAQSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 119350343
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
(3S)-2-[(2R)-2-methylbutanoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52528088
N-(6-amino-3-pyridinyl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119515713
2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119557129
2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622927
2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622920
2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 103870017
(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112625
2-methyl-1-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 119540316
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 154744908) is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XNZCFZCWBQNKHU-RRUCEAAQSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-3-15(2)24(29)26-14-18-10-5-4-8-16(18)12-20(26)23(28)25-22-19-11-7-6-9-17(19)13-21(22)27/h4-11,15,20-22,27H,3,12-14H2,1-2H3,(H,25,28)/t15?,20?,21-,22+/m1/s1.
What are the key properties of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 154744908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).