(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide

C24H27BrN4O3 — CID 70309382

IUPAC(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
SMILESC=C1Cc2cc(NC(=O)[C@H]3C[C@@H](OC)CN3C(=O)Nc3ccc(Br)cc3)ccc2CN1C
InChIInChI=1S/C24H27BrN4O3/c1-15-10-17-11-20(7-4-16(17)13-28(15)2)26-23(30)22-12-21(32-3)14-29(22)24(31)27-19-8-5-18(25)6-9-19/h4-9,11,21-22H,1,10,12-14H2,2-3H3,(H,26,30)(H,27,31)/t21-,22-/m1/s1
InChIKeyRBYQTNXPZTYWOT-FGZHOGPDSA-N
MW499.41 g/mol
LogP4.21
Rot. Bonds4

About (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 70309382) has the molecular formula C24H27BrN4O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID70309382
Molecular FormulaC24H27BrN4O3
Molecular Weight499.41 g/mol
Exact Mass498.13
IUPAC Name(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
SMILESC=C1Cc2cc(NC(=O)[C@H]3C[C@@H](OC)CN3C(=O)Nc3ccc(Br)cc3)ccc2CN1C
InChIInChI=1S/C24H27BrN4O3/c1-15-10-17-11-20(7-4-16(17)13-28(15)2)26-23(30)22-12-21(32-3)14-29(22)24(31)27-19-8-5-18(25)6-9-19/h4-9,11,21-22H,1,10,12-14H2,2-3H3,(H,26,30)(H,27,31)/t21-,22-/m1/s1
InChIKeyRBYQTNXPZTYWOT-FGZHOGPDSA-N
XLogP4.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526129
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1S)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59511994
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 16722214
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
CID 89337005
CID 89337005
CID 89337135
CID 89337135
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(4-pyrazol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 58619630
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
1-N-(4-bromocyclohexa-2,4-dien-1-yl)-4-methoxy-2-N-(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309968
1-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107614576
CID 89337000
CID 89337000

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide (CID 70309382) is (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide is C=C1Cc2cc(NC(=O)[C@H]3C[C@@H](OC)CN3C(=O)Nc3ccc(Br)cc3)ccc2CN1C.
What is the InChIKey of (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is RBYQTNXPZTYWOT-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H27BrN4O3/c1-15-10-17-11-20(7-4-16(17)13-28(15)2)26-23(30)22-12-21(32-3)14-29(22)24(31)27-19-8-5-18(25)6-9-19/h4-9,11,21-22H,1,10,12-14H2,2-3H3,(H,26,30)(H,27,31)/t21-,22-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 499.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 70309382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).