(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 106191534

IUPAC(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)=CCNC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)7-8-17-16(21)18-10-13-6-4-3-5-12(13)9-14(18)15(19)20/h3-7,14H,8-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyKMVZPTBPVRJASM-CQSZACIVSA-N
MW288.35 g/mol
LogP2.17
Rot. Bonds3

About (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 106191534) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID106191534
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)=CCNC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)7-8-17-16(21)18-10-13-6-4-3-5-12(13)9-14(18)15(19)20/h3-7,14H,8-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1
InChIKeyKMVZPTBPVRJASM-CQSZACIVSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(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
(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
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
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
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 106191534) is (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)=CCNC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KMVZPTBPVRJASM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)7-8-17-16(21)18-10-13-6-4-3-5-12(13)9-14(18)15(19)20/h3-7,14H,8-10H2,1-2H3,(H,17,21)(H,19,20)/t14-/m1/s1.
What are the key properties of (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 106191534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).