(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one

C30H34Cl2N4O2 — CID 110074344

IUPAC(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)Cc2ccccc21
InChIInChI=1S/C30H34Cl2N4O2/c1-22(37)36-15-7-14-34(20-23-8-3-2-4-9-23)16-17-35(21-25-10-5-6-11-29(25)36)30(38)28(33)19-24-12-13-26(31)27(32)18-24/h2-6,8-13,18,28H,7,14-17,19-21,33H2,1H3/t28-/m1/s1
InChIKeyRCCGUULPXOUEDZ-MUUNZHRXSA-N
MW553.53 g/mol
LogP5.15
Rot. Bonds5

About (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one

(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one (PubChem CID 110074344) has the molecular formula C30H34Cl2N4O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one
PubChem CID110074344
Molecular FormulaC30H34Cl2N4O2
Molecular Weight553.53 g/mol
Exact Mass552.21
IUPAC Name(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)Cc2ccccc21
InChIInChI=1S/C30H34Cl2N4O2/c1-22(37)36-15-7-14-34(20-23-8-3-2-4-9-23)16-17-35(21-25-10-5-6-11-29(25)36)30(38)28(33)19-24-12-13-26(31)27(32)18-24/h2-6,8-13,18,28H,7,14-17,19-21,33H2,1H3/t28-/m1/s1
InChIKeyRCCGUULPXOUEDZ-MUUNZHRXSA-N
XLogP5.15
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one with MolForge

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Related Compounds

(2S)-1-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 133066161
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
CID 133066100
1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133069910
N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide
CID 133071574
1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074550
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methylpropan-1-one
CID 110068698
1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133070551
1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 110065640
1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133072768
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074555

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one?
The IUPAC name of (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one (CID 110074344) is (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one?
The canonical SMILES for (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)Cc2ccccc21.
What is the InChIKey of (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one?
The InChIKey is RCCGUULPXOUEDZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34Cl2N4O2/c1-22(37)36-15-7-14-34(20-23-8-3-2-4-9-23)16-17-35(21-25-10-5-6-11-29(25)36)30(38)28(33)19-24-12-13-26(31)27(32)18-24/h2-6,8-13,18,28H,7,14-17,19-21,33H2,1H3/t28-/m1/s1.
What are the key properties of (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one?
(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one has a molecular weight of 553.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 110074344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).