methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate

C29H28N2O3 — CID 126120484

IUPACmethyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C29H28N2O3/c1-34-29(33)21-9-5-6-10-23(21)31-28(32)20-13-14-24-22(16-20)25-18-11-12-19(15-18)26(25)27(30-24)17-7-3-2-4-8-17/h2-10,13-14,16,18-19,25-27,30H,11-12,15H2,1H3,(H,31,32)/t18-,19-,25-,26+,27-/m0/s1
InChIKeyCTQOSDKKESZUCO-ZYAQVELZSA-N
MW452.55 g/mol
LogP6.02
Rot. Bonds4

About methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate

methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate (PubChem CID 126120484) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
PubChem CID126120484
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Namemethyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C29H28N2O3/c1-34-29(33)21-9-5-6-10-23(21)31-28(32)20-13-14-24-22(16-20)25-18-11-12-19(15-18)26(25)27(30-24)17-7-3-2-4-8-17/h2-10,13-14,16,18-19,25-27,30H,11-12,15H2,1H3,(H,31,32)/t18-,19-,25-,26+,27-/m0/s1
InChIKeyCTQOSDKKESZUCO-ZYAQVELZSA-N
XLogP6.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126127247
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
methyl 4-[[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126118583
(1S,2R,10S,11R,12S)-10-phenyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126185207
(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126278187
(1R,2S,10S,11R,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 1304411
(1S,2R,10R,11S,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124719454
(1S,2R,10S,11S,12S)-N-(2-bromophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126133914
10-phenyl-N-(2-phenylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3852950
(1S,2R,10S,11R,12S)-N-(2,4-dimethoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126128137
(1S,2R,10R,11R,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
(1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126259864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate (CID 126120484) is methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate?
The InChIKey is CTQOSDKKESZUCO-ZYAQVELZSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-34-29(33)21-9-5-6-10-23(21)31-28(32)20-13-14-24-22(16-20)25-18-11-12-19(15-18)26(25)27(30-24)17-7-3-2-4-8-17/h2-10,13-14,16,18-19,25-27,30H,11-12,15H2,1H3,(H,31,32)/t18-,19-,25-,26+,27-/m0/s1.
What are the key properties of methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate?
methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate has a molecular weight of 452.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2R,10R,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate is sourced from PubChem (CID 126120484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).