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

C29H28N2O3 — CID 126118583

IUPACmethyl 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
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1
InChIInChI=1S/C29H28N2O3/c1-34-29(33)18-9-12-22(13-10-18)30-28(32)21-11-14-24-23(16-21)25-19-7-8-20(15-19)26(25)27(31-24)17-5-3-2-4-6-17/h2-6,9-14,16,19-20,25-27,31H,7-8,15H2,1H3,(H,30,32)/t19-,20-,25-,26-,27+/m0/s1
InChIKeyBLPCDVJDHCGFSO-QJORRVHFSA-N
MW452.55 g/mol
LogP6.02
Rot. Bonds4

About 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

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 (PubChem CID 126118583) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126118583
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1
InChIInChI=1S/C29H28N2O3/c1-34-29(33)18-9-12-22(13-10-18)30-28(32)21-11-14-24-23(16-21)25-19-7-8-20(15-19)26(25)27(31-24)17-5-3-2-4-6-17/h2-6,9-14,16,19-20,25-27,31H,7-8,15H2,1H3,(H,30,32)/t19-,20-,25-,26-,27+/m0/s1
InChIKeyBLPCDVJDHCGFSO-QJORRVHFSA-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 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 with MolForge

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Related Compounds

(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
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
(1S,2R,10S,11S,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99727248
(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
N-(4-phenoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3360483
(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124774072
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
(1S,2S,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124788638
(1S,2R,10S,11S,12S)-10-phenyl-N-[4-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126271819
(1S,2R,10R,11S,12S)-N-(3-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126129638
(1S,2R,10R,11S,12S)-N-(4-butylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126264965
(1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126188816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1.
What is the InChIKey of 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?
The InChIKey is BLPCDVJDHCGFSO-QJORRVHFSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-34-29(33)18-9-12-22(13-10-18)30-28(32)21-11-14-24-23(16-21)25-19-7-8-20(15-19)26(25)27(31-24)17-5-3-2-4-6-17/h2-6,9-14,16,19-20,25-27,31H,7-8,15H2,1H3,(H,30,32)/t19-,20-,25-,26-,27+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 126118583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).