(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide

C26H34BrN3O2 — CID 170100156

IUPAC(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC(C)N3C[C@](C)(c4ccc(Br)cc4)C(C)[C@@H]3C2)cc1
InChIInChI=1S/C26H34BrN3O2/c1-18-6-5-15-29(25(31)28-22-11-13-23(32-4)14-12-22)16-24-19(2)26(3,17-30(18)24)20-7-9-21(27)10-8-20/h7-14,18-19,24H,5-6,15-17H2,1-4H3,(H,28,31)/t18?,19?,24-,26-/m0/s1
InChIKeyQBHRCJCSVAZYHJ-HLVICEBBSA-N
MW500.48 g/mol
LogP5.75
Rot. Bonds3

About (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide

(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide (PubChem CID 170100156) has the molecular formula C26H34BrN3O2 and a molecular weight of 500.48 g/mol. Its IUPAC name is (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide.

Molecular Properties

Compound Name(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide
PubChem CID170100156
Molecular FormulaC26H34BrN3O2
Molecular Weight500.48 g/mol
Exact Mass499.18
IUPAC Name(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC(C)N3C[C@](C)(c4ccc(Br)cc4)C(C)[C@@H]3C2)cc1
InChIInChI=1S/C26H34BrN3O2/c1-18-6-5-15-29(25(31)28-22-11-13-23(32-4)14-12-22)16-24-19(2)26(3,17-30(18)24)20-7-9-21(27)10-8-20/h7-14,18-19,24H,5-6,15-17H2,1-4H3,(H,28,31)/t18?,19?,24-,26-/m0/s1
InChIKeyQBHRCJCSVAZYHJ-HLVICEBBSA-N
XLogP5.75
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide with MolForge

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Related Compounds

(10S,10aR)-9-amino-10-(4-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-3,4,5,6,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,4]diazocine-2-carboxamide
CID 146449219
3-ethyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 47177019
(4S,9R,9aR)-9-(4-bromophenyl)-4-hydroxy-N-(4-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 177228328
(10S)-9-(4-bromophenyl)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 135338345
(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 135338280
[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
CID 135338352
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038
N-(4-methoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
CID 53057839
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
(3S)-1-N-(4-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 51508259
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
N-[1-(4-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboxamide
CID 113215638

Frequently Asked Questions

What is the IUPAC name of (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide?
The IUPAC name of (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide (CID 170100156) is (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide.
What is the SMILES notation for (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide?
The canonical SMILES for (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide is COc1ccc(NC(=O)N2CCCC(C)N3C[C@](C)(c4ccc(Br)cc4)C(C)[C@@H]3C2)cc1.
What is the InChIKey of (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide?
The InChIKey is QBHRCJCSVAZYHJ-HLVICEBBSA-N. The full InChI is InChI=1S/C26H34BrN3O2/c1-18-6-5-15-29(25(31)28-22-11-13-23(32-4)14-12-22)16-24-19(2)26(3,17-30(18)24)20-7-9-21(27)10-8-20/h7-14,18-19,24H,5-6,15-17H2,1-4H3,(H,28,31)/t18?,19?,24-,26-/m0/s1.
What are the key properties of (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide?
(9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10aR)-9-(4-bromophenyl)-N-(4-methoxyphenyl)-6,9,10-trimethyl-1,3,4,5,6,8,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-2-carboxamide is sourced from PubChem (CID 170100156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).