benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate

C30H30N4O2 — CID 164675398

IUPACbenzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate
SMILESNC1=N[C@@]23CCC[C@]2([C@@H]2CC[C@@H](c4ccccc4)N12)N(C(=O)OCc1ccccc1)c1ccccc13
InChIInChI=1S/C30H30N4O2/c31-27-32-29-18-9-19-30(29,26-17-16-24(33(26)27)22-12-5-2-6-13-22)34(25-15-8-7-14-23(25)29)28(35)36-20-21-10-3-1-4-11-21/h1-8,10-15,24,26H,9,16-20H2,(H2,31,32)/t24-,26-,29+,30+/m0/s1
InChIKeyXMWLQKPLHMSTTN-RQMUNXDHSA-N
MW478.60 g/mol
LogP5.50
Rot. Bonds3

About benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate

benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate (PubChem CID 164675398) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate
PubChem CID164675398
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Namebenzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate
SMILESNC1=N[C@@]23CCC[C@]2([C@@H]2CC[C@@H](c4ccccc4)N12)N(C(=O)OCc1ccccc1)c1ccccc13
InChIInChI=1S/C30H30N4O2/c31-27-32-29-18-9-19-30(29,26-17-16-24(33(26)27)22-12-5-2-6-13-22)34(25-15-8-7-14-23(25)29)28(35)36-20-21-10-3-1-4-11-21/h1-8,10-15,24,26H,9,16-20H2,(H2,31,32)/t24-,26-,29+,30+/m0/s1
InChIKeyXMWLQKPLHMSTTN-RQMUNXDHSA-N
XLogP5.50
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate with MolForge

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Related Compounds

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CID 102084079
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CID 102526227
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (2S,5R)-2-phenyl-5-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 102028482
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate (CID 164675398) is benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate is NC1=N[C@@]23CCC[C@]2([C@@H]2CC[C@@H](c4ccccc4)N12)N(C(=O)OCc1ccccc1)c1ccccc13.
What is the InChIKey of benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate?
The InChIKey is XMWLQKPLHMSTTN-RQMUNXDHSA-N. The full InChI is InChI=1S/C30H30N4O2/c31-27-32-29-18-9-19-30(29,26-17-16-24(33(26)27)22-12-5-2-6-13-22)34(25-15-8-7-14-23(25)29)28(35)36-20-21-10-3-1-4-11-21/h1-8,10-15,24,26H,9,16-20H2,(H2,31,32)/t24-,26-,29+,30+/m0/s1.
What are the key properties of benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate?
benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,9R)-7-amino-5-phenyl-6,8,16-triazapentacyclo[7.7.3.01,9.02,6.010,15]nonadeca-7,10,12,14-tetraene-16-carboxylate is sourced from PubChem (CID 164675398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).