(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

C24H31BrN4O2 — CID 146449219

IUPAC(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
SMILESCOc1ccc(NC(=O)N2CCCC(C)N3CC(N)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C24H31BrN4O2/c1-16-4-3-13-28(24(30)27-19-9-11-20(31-2)12-10-19)15-22-23(21(26)14-29(16)22)17-5-7-18(25)8-6-17/h5-12,16,21-23H,3-4,13-15,26H2,1-2H3,(H,27,30)/t16?,21?,22-,23-/m0/s1
InChIKeyVWJBPEOJGWVTQH-PCBKEIHFSA-N
MW487.44 g/mol
LogP4.27
Rot. Bonds3

About (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

(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 (PubChem CID 146449219) has the molecular formula C24H31BrN4O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146449219
Molecular FormulaC24H31BrN4O2
Molecular Weight487.44 g/mol
Exact Mass486.16
IUPAC Name(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
SMILESCOc1ccc(NC(=O)N2CCCC(C)N3CC(N)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C24H31BrN4O2/c1-16-4-3-13-28(24(30)27-19-9-11-20(31-2)12-10-19)15-22-23(21(26)14-29(16)22)17-5-7-18(25)8-6-17/h5-12,16,21-23H,3-4,13-15,26H2,1-2H3,(H,27,30)/t16?,21?,22-,23-/m0/s1
InChIKeyVWJBPEOJGWVTQH-PCBKEIHFSA-N
XLogP4.27
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
CID 135338352
(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
(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
(3Z,8R,9S,10R)-9-(4-bromophenyl)-10-[2-(2-carbamoylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]dec-3-ene-6-carboxamide
CID 153466481
(8R,9S,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667997
3-ethyl-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 47177019
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(3R,4S,8R,9R,10S)-9-(4-bromophenyl)-N-(4-cyclopropyloxyphenyl)-3,4-dihydroxy-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 163228463
(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669579
(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)N2CCCC(C)N3CC(N)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (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?
The InChIKey is VWJBPEOJGWVTQH-PCBKEIHFSA-N. The full InChI is InChI=1S/C24H31BrN4O2/c1-16-4-3-13-28(24(30)27-19-9-11-20(31-2)12-10-19)15-22-23(21(26)14-29(16)22)17-5-7-18(25)8-6-17/h5-12,16,21-23H,3-4,13-15,26H2,1-2H3,(H,27,30)/t16?,21?,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146449219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).