(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

C26H32BrN3O5 — CID 163228463

IUPAC(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
SMILESCOC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC4CC4)cc3)C[C@H](O)[C@H](O)CN12
InChIInChI=1S/C26H32BrN3O5/c1-34-15-22-25(16-2-4-17(27)5-3-16)21-12-29(13-23(31)24(32)14-30(21)22)26(33)28-18-6-8-19(9-7-18)35-20-10-11-20/h2-9,20-25,31-32H,10-15H2,1H3,(H,28,33)/t21-,22+,23-,24+,25+/m0/s1
InChIKeyJGVHBTXYYNOGEB-HNRDJRCMSA-N
MW546.46 g/mol
LogP3.04
Rot. Bonds6

About (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

(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 (PubChem CID 163228463) has the molecular formula C26H32BrN3O5 and a molecular weight of 546.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163228463
Molecular FormulaC26H32BrN3O5
Molecular Weight546.46 g/mol
Exact Mass545.15
IUPAC Name(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
SMILESCOC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC4CC4)cc3)C[C@H](O)[C@H](O)CN12
InChIInChI=1S/C26H32BrN3O5/c1-34-15-22-25(16-2-4-17(27)5-3-16)21-12-29(13-23(31)24(32)14-30(21)22)26(33)28-18-6-8-19(9-7-18)35-20-10-11-20/h2-9,20-25,31-32H,10-15H2,1H3,(H,28,33)/t21-,22+,23-,24+,25+/m0/s1
InChIKeyJGVHBTXYYNOGEB-HNRDJRCMSA-N
XLogP3.04
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
[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
(3S,4R,8R,9S,10R)-9-(4-bromophenyl)-10-ethyl-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4R,5S,6R,10R)-5-(4-bromophenyl)-4-ethyl-N-(4-methoxyphenyl)-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;(1S,4R,5S,6R,10R)-4-ethyl-N-(4-methoxyphenyl)-5-[4-(2-phenylethynyl)phenyl]-11,14-dioxa-3,8-diazatricyclo[8.4.0.03,6]tetradecane-8-carboxamide;ethynylbenzene
CID 160855120
(3S,4R,8R,9S,10S)-9-(4-bromophenyl)-10-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;(1S,4S,5S,6R,10R)-5-(4-bromophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methoxyphenyl)-12,12-dimethyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide;oxolan-2-ol
CID 164947731
(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
(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
(3S,4R,8R,9S,10S)-9-[4-[2-(2,3-difluorophenyl)ethynyl]phenyl]-3,4-dihydroxy-N-(4-methoxyphenyl)-10-[[methyl(propan-2-yl)amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 149275526
(8S,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54666543
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(C(=O)Nc3ccc(OC4CC4)cc3)C[C@H](O)[C@H](O)CN12.
What is the InChIKey of (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?
The InChIKey is JGVHBTXYYNOGEB-HNRDJRCMSA-N. The full InChI is InChI=1S/C26H32BrN3O5/c1-34-15-22-25(16-2-4-17(27)5-3-16)21-12-29(13-23(31)24(32)14-30(21)22)26(33)28-18-6-8-19(9-7-18)35-20-10-11-20/h2-9,20-25,31-32H,10-15H2,1H3,(H,28,33)/t21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163228463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).