(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C28H40BrN5O2 — CID 135338280

IUPAC(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN(C)C)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C28H40BrN5O2/c1-31(2)16-20-14-15-34-25(18-32(3)4)27(21-6-8-22(29)9-7-21)26(34)19-33(17-20)28(35)30-23-10-12-24(36-5)13-11-23/h6-13,20,25-27H,14-19H2,1-5H3,(H,30,35)/t20?,25-,26+,27+/m1/s1
InChIKeyKGQWBACTSVZBEC-IAPUTFOESA-N
MW558.57 g/mol
LogP4.27
Rot. Bonds7

About (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 135338280) has the molecular formula C28H40BrN5O2 and a molecular weight of 558.57 g/mol. Its IUPAC name is (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID135338280
Molecular FormulaC28H40BrN5O2
Molecular Weight558.57 g/mol
Exact Mass557.24
IUPAC Name(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN(C)C)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1
InChIInChI=1S/C28H40BrN5O2/c1-31(2)16-20-14-15-34-25(18-32(3)4)27(21-6-8-22(29)9-7-21)26(34)19-33(17-20)28(35)30-23-10-12-24(36-5)13-11-23/h6-13,20,25-27H,14-19H2,1-5H3,(H,30,35)/t20?,25-,26+,27+/m1/s1
InChIKeyKGQWBACTSVZBEC-IAPUTFOESA-N
XLogP4.27
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S)-9-(4-bromophenyl)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 135338345
[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
CID 135338352
(8R,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 86282873
(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118065266
CID 165096253
CID 165096253
(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-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
(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
(3R,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(8R,9R,10S)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(8R,9S,10S)-10-[(dimethylamino)methyl]-3-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 164982603
(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
(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
(3R,4S,8R,9S,10S)-N-(4-cyclopropyloxyphenyl)-10-[(dimethylamino)methyl]-3,4-dihydroxy-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 146449190

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (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) is (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CC(CN(C)C)CCN3[C@H](CN(C)C)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1.
What is the InChIKey of (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is KGQWBACTSVZBEC-IAPUTFOESA-N. The full InChI is InChI=1S/C28H40BrN5O2/c1-31(2)16-20-14-15-34-25(18-32(3)4)27(21-6-8-22(29)9-7-21)26(34)19-33(17-20)28(35)30-23-10-12-24(36-5)13-11-23/h6-13,20,25-27H,14-19H2,1-5H3,(H,30,35)/t20?,25-,26+,27+/m1/s1.
What are the key properties of (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S)-9-(4-bromophenyl)-4,10-bis[(dimethylamino)methyl]-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 135338280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).