benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate

C31H34N4O3 — CID 164675394

IUPACbenzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate
SMILESCOc1ccc2c(c1)N(C(=O)OCc1ccccc1)[C@@H]1[C@@H]3CC[C@@H](CCc4ccccc4)N3C(N)=N[C@]21C
InChIInChI=1S/C31H34N4O3/c1-31-25-17-16-24(37-2)19-27(25)35(30(36)38-20-22-11-7-4-8-12-22)28(31)26-18-15-23(34(26)29(32)33-31)14-13-21-9-5-3-6-10-21/h3-12,16-17,19,23,26,28H,13-15,18,20H2,1-2H3,(H2,32,33)/t23-,26+,28-,31-/m1/s1
InChIKeyRYFKSJQNXCQUDT-FVQRUAPGSA-N
MW510.64 g/mol
LogP5.23
Rot. Bonds6

About benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate

benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate (PubChem CID 164675394) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate
PubChem CID164675394
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Namebenzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate
SMILESCOc1ccc2c(c1)N(C(=O)OCc1ccccc1)[C@@H]1[C@@H]3CC[C@@H](CCc4ccccc4)N3C(N)=N[C@]21C
InChIInChI=1S/C31H34N4O3/c1-31-25-17-16-24(37-2)19-27(25)35(30(36)38-20-22-11-7-4-8-12-22)28(31)26-18-15-23(34(26)29(32)33-31)14-13-21-9-5-3-6-10-21/h3-12,16-17,19,23,26,28H,13-15,18,20H2,1-2H3,(H2,32,33)/t23-,26+,28-,31-/m1/s1
InChIKeyRYFKSJQNXCQUDT-FVQRUAPGSA-N
XLogP5.23
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate?
The IUPAC name of benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate (CID 164675394) is benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate?
The canonical SMILES for benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate is COc1ccc2c(c1)N(C(=O)OCc1ccccc1)[C@@H]1[C@@H]3CC[C@@H](CCc4ccccc4)N3C(N)=N[C@]21C.
What is the InChIKey of benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate?
The InChIKey is RYFKSJQNXCQUDT-FVQRUAPGSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-31-25-17-16-24(37-2)19-27(25)35(30(36)38-20-22-11-7-4-8-12-22)28(31)26-18-15-23(34(26)29(32)33-31)14-13-21-9-5-3-6-10-21/h3-12,16-17,19,23,26,28H,13-15,18,20H2,1-2H3,(H2,32,33)/t23-,26+,28-,31-/m1/s1.
What are the key properties of benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate?
benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5R,9R)-7-amino-13-methoxy-9-methyl-5-(2-phenylethyl)-6,8,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-7,10(15),11,13-tetraene-16-carboxylate is sourced from PubChem (CID 164675394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).