(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione

C25H26N6O2 — CID 177452981

IUPAC(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
SMILESNC1=NC2=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C25H26N6O2/c26-23-27-22-19-13-7-8-14-20(19)30-24(32)29(18-11-5-2-6-12-18)25(33)31(30)21(22)16-28(23)15-17-9-3-1-4-10-17/h1-6,9-12,20-21H,7-8,13-16H2,(H2,26,27)/t20-,21+/m0/s1
InChIKeyUFEJVKLWKVEDDM-LEWJYISDSA-N
MW442.52 g/mol
LogP2.56
Rot. Bonds3

About (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione

(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione (PubChem CID 177452981) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
PubChem CID177452981
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
SMILESNC1=NC2=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C25H26N6O2/c26-23-27-22-19-13-7-8-14-20(19)30-24(32)29(18-11-5-2-6-12-18)25(33)31(30)21(22)16-28(23)15-17-9-3-1-4-10-17/h1-6,9-12,20-21H,7-8,13-16H2,(H2,26,27)/t20-,21+/m0/s1
InChIKeyUFEJVKLWKVEDDM-LEWJYISDSA-N
XLogP2.56
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione with MolForge

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Related Compounds

(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
CID 177433115
2-amino-3-benzyl-4,5-dihydropyrimidin-6-one
CID 13398166
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
CID 10490446
(4S)-1-[(4-aminophenyl)methyl]-4-phenylimidazolidin-2-one
CID 142669131
(4S)-1-benzyl-4-phenylimidazolidin-2-one
CID 142669129
5-diethoxyphosphoryl-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
CID 102202873
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
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CID 142998069
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
CID 140573272
CID 140573272
3-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-4-(3-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 95128709
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
The IUPAC name of (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione (CID 177452981) is (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione.
What is the SMILES notation for (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
The canonical SMILES for (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione is NC1=NC2=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n3[C@@H]2CN1Cc1ccccc1.
What is the InChIKey of (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
The InChIKey is UFEJVKLWKVEDDM-LEWJYISDSA-N. The full InChI is InChI=1S/C25H26N6O2/c26-23-27-22-19-13-7-8-14-20(19)30-24(32)29(18-11-5-2-6-12-18)25(33)31(30)21(22)16-28(23)15-17-9-3-1-4-10-17/h1-6,9-12,20-21H,7-8,13-16H2,(H2,26,27)/t20-,21+/m0/s1.
What are the key properties of (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione has a molecular weight of 442.52 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione is sourced from PubChem (CID 177452981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).