(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H22N2O3 — CID 61186839

IUPAC(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)NC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-13(4-2)17-16(21)18-10-12-8-6-5-7-11(12)9-14(18)15(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyPROYKNWKSQQVRY-CQSZACIVSA-N
MW290.36 g/mol
LogP2.40
Rot. Bonds4

About (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61186839) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61186839
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)NC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-13(4-2)17-16(21)18-10-12-8-6-5-7-11(12)9-14(18)15(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyPROYKNWKSQQVRY-CQSZACIVSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895757
(3S)-2-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895801
(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 106191534
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895751
(3R)-2-[2-(dimethylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188147

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61186839) is (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC(CC)NC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is PROYKNWKSQQVRY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-13(4-2)17-16(21)18-10-12-8-6-5-7-11(12)9-14(18)15(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61186839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).