[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate

C25H25ClN2O2 — CID 97021973

IUPAC[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate
SMILESCC1(C)[C@H]2CC[C@]1(C)c1c2c(COC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C25H25ClN2O2/c1-24(2)19-13-14-25(24,3)22-21(19)20(27-28(22)18-7-5-4-6-8-18)15-30-23(29)16-9-11-17(26)12-10-16/h4-12,19H,13-15H2,1-3H3/t19-,25+/m0/s1
InChIKeyUMMQCTPMFSDMMM-UQBPGWFLSA-N
MW420.94 g/mol
LogP6.06
Rot. Bonds4

About [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate

[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate (PubChem CID 97021973) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate
PubChem CID97021973
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate
SMILESCC1(C)[C@H]2CC[C@]1(C)c1c2c(COC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C25H25ClN2O2/c1-24(2)19-13-14-25(24,3)22-21(19)20(27-28(22)18-7-5-4-6-8-18)15-30-23(29)16-9-11-17(26)12-10-16/h4-12,19H,13-15H2,1-3H3/t19-,25+/m0/s1
InChIKeyUMMQCTPMFSDMMM-UQBPGWFLSA-N
XLogP6.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate with MolForge

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Related Compounds

[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate
CID 18313478
(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl 4-nitrobenzoate
CID 5122112
ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67029296
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
(4-chlorophenyl)methyl 3-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888431
(3-methylquinoxalin-2-yl)methyl 3,4-difluorobenzoate
CID 18194516
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
ethyl (4R)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112613
ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-phenylpyrazol-1-yl]benzoate
CID 58011087
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2400676

Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate (CID 97021973) is [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate is CC1(C)[C@H]2CC[C@]1(C)c1c2c(COC(=O)c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate?
The InChIKey is UMMQCTPMFSDMMM-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-24(2)19-13-14-25(24,3)22-21(19)20(27-28(22)18-7-5-4-6-8-18)15-30-23(29)16-9-11-17(26)12-10-16/h4-12,19H,13-15H2,1-3H3/t19-,25+/m0/s1.
What are the key properties of [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate?
[(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate has a molecular weight of 420.94 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 97021973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).