(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

C26H31BrN4O3 — CID 143526129

IUPAC(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
SMILESCOC1C[C@H](C(=O)Nc2ccc3c(c2)CC2(CC2)N(C)CC3)N(C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C26H31BrN4O3/c1-30-12-9-17-3-6-21(13-18(17)15-26(30)10-11-26)28-24(32)23-14-22(34-2)16-31(23)25(33)29-20-7-4-19(27)5-8-20/h3-8,13,22-23H,9-12,14-16H2,1-2H3,(H,28,32)(H,29,33)/t22?,23-/m1/s1
InChIKeySKGIAUSOEAFKQL-OZAIVSQSSA-N
MW527.46 g/mol
LogP4.27
Rot. Bonds4

About (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

(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 (PubChem CID 143526129) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143526129
Molecular FormulaC26H31BrN4O3
Molecular Weight527.46 g/mol
Exact Mass526.16
IUPAC Name(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
SMILESCOC1C[C@H](C(=O)Nc2ccc3c(c2)CC2(CC2)N(C)CC3)N(C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C26H31BrN4O3/c1-30-12-9-17-3-6-21(13-18(17)15-26(30)10-11-26)28-24(32)23-14-22(34-2)16-31(23)25(33)29-20-7-4-19(27)5-8-20/h3-8,13,22-23H,9-12,14-16H2,1-2H3,(H,28,32)(H,29,33)/t22?,23-/m1/s1
InChIKeySKGIAUSOEAFKQL-OZAIVSQSSA-N
XLogP4.27
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309382
CID 89337005
CID 89337005
(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
CID 89337135
CID 89337135
(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 89337000
CID 89337000
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
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492
1-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107614576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1C[C@H](C(=O)Nc2ccc3c(c2)CC2(CC2)N(C)CC3)N(C(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of (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?
The InChIKey is SKGIAUSOEAFKQL-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-30-12-9-17-3-6-21(13-18(17)15-26(30)10-11-26)28-24(32)23-14-22(34-2)16-31(23)25(33)29-20-7-4-19(27)5-8-20/h3-8,13,22-23H,9-12,14-16H2,1-2H3,(H,28,32)(H,29,33)/t22?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).