(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H16N4O3 — CID 124697410

IUPAC(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1nnc2cc(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)ccc21
InChIInChI=1S/C18H16N4O3/c1-21-15-7-6-12(8-14(15)19-20-21)17(23)22-10-13-5-3-2-4-11(13)9-16(22)18(24)25/h2-8,16H,9-10H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeySLVRFOTUESFXGR-MRXNPFEDSA-N
MW336.35 g/mol
LogP1.62
Rot. Bonds2

About (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124697410) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124697410
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1nnc2cc(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)ccc21
InChIInChI=1S/C18H16N4O3/c1-21-15-7-6-12(8-14(15)19-20-21)17(23)22-10-13-5-3-2-4-11(13)9-16(22)18(24)25/h2-8,16H,9-10H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeySLVRFOTUESFXGR-MRXNPFEDSA-N
XLogP1.62
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195613
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781
2-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 84588894
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
2-[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196071
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124697410) is (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1nnc2cc(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)ccc21.
What is the InChIKey of (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SLVRFOTUESFXGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-21-15-7-6-12(8-14(15)19-20-21)17(23)22-10-13-5-3-2-4-11(13)9-16(22)18(24)25/h2-8,16H,9-10H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124697410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).