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

C25H31BrN4O3 — CID 70309968

IUPAC1-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
SMILESCOC1CC(C(=O)Nc2ccc3c(c2)C2(CC2)CN(C)C3)N(C(=O)NC2C=CC(Br)=CC2)C1
InChIInChI=1S/C25H31BrN4O3/c1-29-13-16-3-6-19(11-21(16)25(15-29)9-10-25)27-23(31)22-12-20(33-2)14-30(22)24(32)28-18-7-4-17(26)5-8-18/h3-7,11,18,20,22H,8-10,12-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMJFRHJHBYFXWMT-UHFFFAOYSA-N
MW515.45 g/mol
LogP3.51
Rot. Bonds4

About 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

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 (PubChem CID 70309968) has the molecular formula C25H31BrN4O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID70309968
Molecular FormulaC25H31BrN4O3
Molecular Weight515.45 g/mol
Exact Mass514.16
IUPAC Name1-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
SMILESCOC1CC(C(=O)Nc2ccc3c(c2)C2(CC2)CN(C)C3)N(C(=O)NC2C=CC(Br)=CC2)C1
InChIInChI=1S/C25H31BrN4O3/c1-29-13-16-3-6-19(11-21(16)25(15-29)9-10-25)27-23(31)22-12-20(33-2)14-30(22)24(32)28-18-7-4-17(26)5-8-18/h3-7,11,18,20,22H,8-10,12-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyMJFRHJHBYFXWMT-UHFFFAOYSA-N
XLogP3.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 53.51
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-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
(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
(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
(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-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
CID 89337135
CID 89337135
CID 89337005
CID 89337005
CID 89337000
CID 89337000
(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172887192
(2R,4R)-4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 68643691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CC(C(=O)Nc2ccc3c(c2)C2(CC2)CN(C)C3)N(C(=O)NC2C=CC(Br)=CC2)C1.
What is the InChIKey of 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?
The InChIKey is MJFRHJHBYFXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O3/c1-29-13-16-3-6-19(11-21(16)25(15-29)9-10-25)27-23(31)22-12-20(33-2)14-30(22)24(32)28-18-7-4-17(26)5-8-18/h3-7,11,18,20,22H,8-10,12-15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 515.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70309968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).