2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H22N2O3 — CID 61196578

IUPAC2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN(C(=O)N1Cc2ccccc2CC1C(=O)O)C(C)C
InChIInChI=1S/C16H22N2O3/c1-4-17(11(2)3)16(21)18-10-13-8-6-5-7-12(13)9-14(18)15(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyIVRQAGCCFGOKGJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.35
Rot. Bonds3

About 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61196578) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61196578
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCN(C(=O)N1Cc2ccccc2CC1C(=O)O)C(C)C
InChIInChI=1S/C16H22N2O3/c1-4-17(11(2)3)16(21)18-10-13-8-6-5-7-12(13)9-14(18)15(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyIVRQAGCCFGOKGJ-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145846
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145843
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895781
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61196578) is 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCN(C(=O)N1Cc2ccccc2CC1C(=O)O)C(C)C.
What is the InChIKey of 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IVRQAGCCFGOKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-17(11(2)3)16(21)18-10-13-8-6-5-7-12(13)9-14(18)15(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).