(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 104895751

IUPAC(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)NCC1CC1
InChIInChI=1S/C15H18N2O3/c18-14(19)13-7-11-3-1-2-4-12(11)9-17(13)15(20)16-8-10-5-6-10/h1-4,10,13H,5-9H2,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyXOBNVQDXUHQJOQ-ZDUSSCGKSA-N
MW274.32 g/mol
LogP1.62
Rot. Bonds3

About (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895751) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895751
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)NCC1CC1
InChIInChI=1S/C15H18N2O3/c18-14(19)13-7-11-3-1-2-4-12(11)9-17(13)15(20)16-8-10-5-6-10/h1-4,10,13H,5-9H2,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyXOBNVQDXUHQJOQ-ZDUSSCGKSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(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
(3S)-2-(3-methylbutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895757
(3R)-2-[2-(dimethylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188147
2-(cyclobutylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62416386
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
(3S)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441661
(3R)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441662
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895751) is (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)NCC1CC1.
What is the InChIKey of (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XOBNVQDXUHQJOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(19)13-7-11-3-1-2-4-12(11)9-17(13)15(20)16-8-10-5-6-10/h1-4,10,13H,5-9H2,(H,16,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).