[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone

C20H23ClN4O — CID 175915838

IUPAC[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(C2CC2)c1)N1CCc2cc(Cl)cc([C@@H]3CCCN3)c2C1
InChIInChI=1S/C20H23ClN4O/c21-15-8-13-5-7-24(12-18(13)17(9-15)19-2-1-6-22-19)20(26)14-10-23-25(11-14)16-3-4-16/h8-11,16,19,22H,1-7,12H2/t19-/m0/s1
InChIKeyQYQJTWYVRRPIEW-IBGZPJMESA-N
MW370.88 g/mol
LogP3.49
Rot. Bonds3

About [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone

[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone (PubChem CID 175915838) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone
PubChem CID175915838
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(C2CC2)c1)N1CCc2cc(Cl)cc([C@@H]3CCCN3)c2C1
InChIInChI=1S/C20H23ClN4O/c21-15-8-13-5-7-24(12-18(13)17(9-15)19-2-1-6-22-19)20(26)14-10-23-25(11-14)16-3-4-16/h8-11,16,19,22H,1-7,12H2/t19-/m0/s1
InChIKeyQYQJTWYVRRPIEW-IBGZPJMESA-N
XLogP3.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone
CID 175819895
[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 171606675
tert-butyl (2S)-2-[6-chloro-2-[1-(difluoromethyl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
CID 164912647
N-ethyl-6-methyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170011286
(1-hydroxycyclopropyl)-[6-methylsulfanyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011776
(2,6-dimethyl-4-pyridinyl)-[7-methyl-5-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170011427
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 170022496
(5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912863
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 164912831
4-[6-tert-butyl-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5,5-dimethyloxolan-2-one
CID 171606635
(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 164912840
[6-tert-butyl-4-[(2S)-pyrrolidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyrimidin-5-ylmethanone
CID 171606770

Frequently Asked Questions

What is the IUPAC name of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone?
The IUPAC name of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone (CID 175915838) is [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone.
What is the SMILES notation for [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone?
The canonical SMILES for [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone is O=C(c1cnn(C2CC2)c1)N1CCc2cc(Cl)cc([C@@H]3CCCN3)c2C1.
What is the InChIKey of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone?
The InChIKey is QYQJTWYVRRPIEW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23ClN4O/c21-15-8-13-5-7-24(12-18(13)17(9-15)19-2-1-6-22-19)20(26)14-10-23-25(11-14)16-3-4-16/h8-11,16,19,22H,1-7,12H2/t19-/m0/s1.
What are the key properties of [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone?
[6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone has a molecular weight of 370.88 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-cyclopropylpyrazol-4-yl)methanone is sourced from PubChem (CID 175915838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).