(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone

C28H32N4O4 — CID 163071626

IUPAC(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone
SMILESO=C1N[C@H](c2ccccc2)CC(=O)N2CCC[C@H]2C(=O)N[C@H](c2ccccc2)CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C28H32N4O4/c33-25-17-21(19-9-3-1-4-10-19)29-27(35)23-13-7-16-32(23)26(34)18-22(20-11-5-2-6-12-20)30-28(36)24-14-8-15-31(24)25/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,35)(H,30,36)/t21-,22-,23-,24-/m0/s1
InChIKeyPDLPVRYEPINIBU-ZJZGAYNASA-N
MW488.59 g/mol
LogP2.48
Rot. Bonds2

About (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone

(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone (PubChem CID 163071626) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone.

Molecular Properties

Compound Name(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone
PubChem CID163071626
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone
SMILESO=C1N[C@H](c2ccccc2)CC(=O)N2CCC[C@H]2C(=O)N[C@H](c2ccccc2)CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C28H32N4O4/c33-25-17-21(19-9-3-1-4-10-19)29-27(35)23-13-7-16-32(23)26(34)18-22(20-11-5-2-6-12-20)30-28(36)24-14-8-15-31(24)25/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,35)(H,30,36)/t21-,22-,23-,24-/m0/s1
InChIKeyPDLPVRYEPINIBU-ZJZGAYNASA-N
XLogP2.48
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone?
The IUPAC name of (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone (CID 163071626) is (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone.
What is the SMILES notation for (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone?
The canonical SMILES for (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone is O=C1N[C@H](c2ccccc2)CC(=O)N2CCC[C@H]2C(=O)N[C@H](c2ccccc2)CC(=O)N2CCC[C@@H]12.
What is the InChIKey of (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone?
The InChIKey is PDLPVRYEPINIBU-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H32N4O4/c33-25-17-21(19-9-3-1-4-10-19)29-27(35)23-13-7-16-32(23)26(34)18-22(20-11-5-2-6-12-20)30-28(36)24-14-8-15-31(24)25/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,35)(H,30,36)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone?
(4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone has a molecular weight of 488.59 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,14S,17S)-4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone is sourced from PubChem (CID 163071626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).