(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C25H28N4O4S — CID 174160588

IUPAC(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(S(=O)(=O)C3CC3)CC4)cc12
InChIInChI=1S/C25H28N4O4S/c1-15-12-26-24-20(15)11-18(13-27-24)17-9-16-6-8-28(34(32,33)19-4-5-19)14-22(16)21(10-17)23-3-2-7-29(23)25(30)31/h9-13,19,23H,2-8,14H2,1H3,(H,26,27)(H,30,31)/t23-/m0/s1
InChIKeyIFRLUJGTLPQUNA-QHCPKHFHSA-N
MW480.59 g/mol
LogP4.20
Rot. Bonds4

About (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160588) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
PubChem CID174160588
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
SMILESCc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(S(=O)(=O)C3CC3)CC4)cc12
InChIInChI=1S/C25H28N4O4S/c1-15-12-26-24-20(15)11-18(13-27-24)17-9-16-6-8-28(34(32,33)19-4-5-19)14-22(16)21(10-17)23-3-2-7-29(23)25(30)31/h9-13,19,23H,2-8,14H2,1H3,(H,26,27)(H,30,31)/t23-/m0/s1
InChIKeyIFRLUJGTLPQUNA-QHCPKHFHSA-N
XLogP4.20
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160460
(2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid
CID 174160534
(2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160571
2-[2-(6-methylpyrimidine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174205731
tert-butyl (3R)-3-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 168973008
(2S)-2-[2-[1-(difluoromethyl)pyrazole-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160622
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160651
(2S)-2-[2-ethyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-oxo-3H-isoindol-4-yl]pyrrolidine-1-carboxylic acid
CID 174160635
(2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)spiro[1,4-dihydroisochromene-3,1'-cyclopropane]-8-yl]pyrrolidine-1-carboxylic acid
CID 174160621
tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912691
tert-butyl (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-5-yl]pyrrolidine-1-carboxylate
CID 164913197
tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
CID 164912874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174160588) is (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CN(S(=O)(=O)C3CC3)CC4)cc12.
What is the InChIKey of (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IFRLUJGTLPQUNA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-15-12-26-24-20(15)11-18(13-27-24)17-9-16-6-8-28(34(32,33)19-4-5-19)14-22(16)21(10-17)23-3-2-7-29(23)25(30)31/h9-13,19,23H,2-8,14H2,1H3,(H,26,27)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-cyclopropylsulfonyl-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).