(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C40H35ClN6O4 — CID 10327367

About (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 10327367) has the molecular formula C40H35ClN6O4 and a molecular weight of 699.21 g/mol. Its IUPAC name is (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

• Compound Name: (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• PubChem CID: 10327367
• Molecular Formula: C40H35ClN6O4
• Molecular Weight: 699.21 g/mol
• Exact Mass: 698.24
• IUPAC Name: (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccc(Cl)cc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12
• InChI: InChI=1S/C40H35ClN6O4/c41-24-16-14-23(15-17-24)19-30-36(51)47-32(34(49)43-30)21-40(26-11-5-7-13-28(26)45-38(40)47)39-20-31-33(48)42-29(18-22-8-2-1-3-9-22)35(50)46(31)37(39)44-27-12-6-4-10-25(27)39/h1-17,29-32,37-38,44-45H,18-21H2,(H,42,48)(H,43,49)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1
• InChIKey: GAWUCZNPPCNPGB-BJHDJDSNSA-N
• XLogP: 3.70
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.21
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The IUPAC name of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 10327367) is (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

What is the SMILES notation for (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The canonical SMILES for (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3([C@]34C[C@H]5C(=O)N[C@@H](Cc6ccc(Cl)cc6)C(=O)N5[C@H]3Nc3ccccc34)C[C@@H]12.

What is the InChIKey of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

The InChIKey is GAWUCZNPPCNPGB-BJHDJDSNSA-N. The full InChI is InChI=1S/C40H35ClN6O4/c41-24-16-14-23(15-17-24)19-30-36(51)47-32(34(49)43-30)21-40(26-11-5-7-13-28(26)45-38(40)47)39-20-31-33(48)42-29(18-22-8-2-1-3-9-22)35(50)46(31)37(39)44-27-12-6-4-10-25(27)39/h1-17,29-32,37-38,44-45H,18-21H2,(H,42,48)(H,43,49)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1.

What are the key properties of (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?

(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 699.21 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 10327367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).