(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide

C30H33N7O3 — CID 97299719

IUPAC(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide
SMILESO=C(Nc1ccccc1)N1CC[C@@H]2N(C(=O)Nc3ccccc3)CC[C@@H]3N(C(=O)Nc4ccccc4)CC[C@H]1N23
InChIInChI=1S/C30H33N7O3/c38-28(31-22-10-4-1-5-11-22)34-19-16-26-36(30(40)33-24-14-8-3-9-15-24)21-18-27-35(20-17-25(34)37(26)27)29(39)32-23-12-6-2-7-13-23/h1-15,25-27H,16-21H2,(H,31,38)(H,32,39)(H,33,40)/t25-,26-,27-/m1/s1
InChIKeyKZABVRNPOUFTLG-ZONZVBGPSA-N
MW539.64 g/mol
LogP5.08
Rot. Bonds3

About (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide

(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide (PubChem CID 97299719) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide.

Molecular Properties

Compound Name(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide
PubChem CID97299719
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Name(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide
SMILESO=C(Nc1ccccc1)N1CC[C@@H]2N(C(=O)Nc3ccccc3)CC[C@@H]3N(C(=O)Nc4ccccc4)CC[C@H]1N23
InChIInChI=1S/C30H33N7O3/c38-28(31-22-10-4-1-5-11-22)34-19-16-26-36(30(40)33-24-14-8-3-9-15-24)21-18-27-35(20-17-25(34)37(26)27)29(39)32-23-12-6-2-7-13-23/h1-15,25-27H,16-21H2,(H,31,38)(H,32,39)(H,33,40)/t25-,26-,27-/m1/s1
InChIKeyKZABVRNPOUFTLG-ZONZVBGPSA-N
XLogP5.08
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide?
The IUPAC name of (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide (CID 97299719) is (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide.
What is the SMILES notation for (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide?
The canonical SMILES for (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide is O=C(Nc1ccccc1)N1CC[C@@H]2N(C(=O)Nc3ccccc3)CC[C@@H]3N(C(=O)Nc4ccccc4)CC[C@H]1N23.
What is the InChIKey of (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide?
The InChIKey is KZABVRNPOUFTLG-ZONZVBGPSA-N. The full InChI is InChI=1S/C30H33N7O3/c38-28(31-22-10-4-1-5-11-22)34-19-16-26-36(30(40)33-24-14-8-3-9-15-24)21-18-27-35(20-17-25(34)37(26)27)29(39)32-23-12-6-2-7-13-23/h1-15,25-27H,16-21H2,(H,31,38)(H,32,39)(H,33,40)/t25-,26-,27-/m1/s1.
What are the key properties of (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide?
(1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide has a molecular weight of 539.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S)-2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide is sourced from PubChem (CID 97299719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).