1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

C21H19BrN4O2 — CID 75466032

IUPAC1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19BrN4O2/c22-16-5-6-17-18(10-16)23-24-20(17)26-12-15(9-19(26)27)21(28)25-8-7-13-3-1-2-4-14(13)11-25/h1-6,10,15H,7-9,11-12H2,(H,23,24)
InChIKeyQPIMIGMYJVJNAX-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.26
Rot. Bonds2

About 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one

1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (PubChem CID 75466032) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
PubChem CID75466032
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
SMILESO=C(C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1CCc2ccccc2C1
InChIInChI=1S/C21H19BrN4O2/c22-16-5-6-17-18(10-16)23-24-20(17)26-12-15(9-19(26)27)21(28)25-8-7-13-3-1-2-4-14(13)11-25/h1-6,10,15H,7-9,11-12H2,(H,23,24)
InChIKeyQPIMIGMYJVJNAX-UHFFFAOYSA-N
XLogP3.26
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-1H-indazol-3-yl)-5-oxo-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 71707774
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 113186748
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
1-(6-bromo-1H-indazol-3-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
CID 71706748
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-(1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 97426876
1-(6-bromo-1H-indazol-3-yl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 71707692
1-(6-bromo-1H-indazol-3-yl)-N-(1H-imidazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 71827648
(4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 42497316
1-(6-bromo-1H-indazol-3-yl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 71704275
(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97266285
1-(6-bromo-1H-indazol-3-yl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 71708610

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one (CID 75466032) is 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is O=C(C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
The InChIKey is QPIMIGMYJVJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c22-16-5-6-17-18(10-16)23-24-20(17)26-12-15(9-19(26)27)21(28)25-8-7-13-3-1-2-4-14(13)11-25/h1-6,10,15H,7-9,11-12H2,(H,23,24).
What are the key properties of 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one?
1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one has a molecular weight of 439.31 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1H-indazol-3-yl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 75466032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).