[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate

C25H31BrN4O4 — CID 135338352

IUPAC[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
SMILESCOc1ccc(NC(=O)N2CC(OC(C)=O)CCN3C(CN)C(c4ccc(Br)cc4)C3C2)cc1
InChIInChI=1S/C25H31BrN4O4/c1-16(31)34-21-11-12-30-22(13-27)24(17-3-5-18(26)6-4-17)23(30)15-29(14-21)25(32)28-19-7-9-20(33-2)10-8-19/h3-10,21-24H,11-15,27H2,1-2H3,(H,28,32)
InChIKeyVRVNTYXVIJVNJI-UHFFFAOYSA-N
MW531.45 g/mol
LogP3.42
Rot. Bonds5

About [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate

[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate (PubChem CID 135338352) has the molecular formula C25H31BrN4O4 and a molecular weight of 531.45 g/mol. Its IUPAC name is [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate.

Molecular Properties

Compound Name[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
PubChem CID135338352
Molecular FormulaC25H31BrN4O4
Molecular Weight531.45 g/mol
Exact Mass530.15
IUPAC Name[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate
SMILESCOc1ccc(NC(=O)N2CC(OC(C)=O)CCN3C(CN)C(c4ccc(Br)cc4)C3C2)cc1
InChIInChI=1S/C25H31BrN4O4/c1-16(31)34-21-11-12-30-22(13-27)24(17-3-5-18(26)6-4-17)23(30)15-29(14-21)25(32)28-19-7-9-20(33-2)10-8-19/h3-10,21-24H,11-15,27H2,1-2H3,(H,28,32)
InChIKeyVRVNTYXVIJVNJI-UHFFFAOYSA-N
XLogP3.42
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(10S)-9-(4-bromophenyl)-3-[(dimethylamino)methyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 135338345
(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
(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
(1S,4S,5S,6R,10R)-4-(aminomethyl)-N-(4-methoxyphenyl)-12,12-dimethyl-5-[4-(2-phenylethynyl)phenyl]-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecane-8-carboxamide
CID 164732363
(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,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(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
(8R,9R,10R)-N-(4-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668878
(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
2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
CID 122600382
(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

Frequently Asked Questions

What is the IUPAC name of [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
The IUPAC name of [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate (CID 135338352) is [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate.
What is the SMILES notation for [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
The canonical SMILES for [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate is COc1ccc(NC(=O)N2CC(OC(C)=O)CCN3C(CN)C(c4ccc(Br)cc4)C3C2)cc1.
What is the InChIKey of [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
The InChIKey is VRVNTYXVIJVNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O4/c1-16(31)34-21-11-12-30-22(13-27)24(17-3-5-18(26)6-4-17)23(30)15-29(14-21)25(32)28-19-7-9-20(33-2)10-8-19/h3-10,21-24H,11-15,27H2,1-2H3,(H,28,32).
What are the key properties of [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate?
[10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate has a molecular weight of 531.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(aminomethyl)-9-(4-bromophenyl)-6-[(4-methoxyphenyl)carbamoyl]-1,6-diazabicyclo[6.2.0]decan-4-yl] acetate is sourced from PubChem (CID 135338352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).