(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone

C35H28N3O4+ — CID 9499858

IUPAC(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
SMILESC[NH+]1C2(c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C35H27N3O4/c1-36-34(22-14-6-2-7-15-22)26-28(32(41)37(30(26)39)24-18-10-4-11-19-24)35(36,23-16-8-3-9-17-23)29-27(34)31(40)38(33(29)42)25-20-12-5-13-21-25/h2-21,26-29H,1H3/p+1/t26-,27-,28-,29+,34?,35?/m1/s1
InChIKeyCVXAESRWEMSDTL-FUZVJHSHSA-O
MW554.63 g/mol
LogP2.93
Rot. Bonds4

About (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone

(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone (PubChem CID 9499858) has the molecular formula C35H28N3O4+ and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
PubChem CID9499858
Molecular FormulaC35H28N3O4+
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Name(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone
SMILESC[NH+]1C2(c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C35H27N3O4/c1-36-34(22-14-6-2-7-15-22)26-28(32(41)37(30(26)39)24-18-10-4-11-19-24)35(36,23-16-8-3-9-17-23)29-27(34)31(40)38(33(29)42)25-20-12-5-13-21-25/h2-21,26-29H,1H3/p+1/t26-,27-,28-,29+,34?,35?/m1/s1
InChIKeyCVXAESRWEMSDTL-FUZVJHSHSA-O
XLogP2.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?
The IUPAC name of (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone (CID 9499858) is (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone.
What is the SMILES notation for (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?
The canonical SMILES for (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone is C[NH+]1C2(c3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?
The InChIKey is CVXAESRWEMSDTL-FUZVJHSHSA-O. The full InChI is InChI=1S/C35H27N3O4/c1-36-34(22-14-6-2-7-15-22)26-28(32(41)37(30(26)39)24-18-10-4-11-19-24)35(36,23-16-8-3-9-17-23)29-27(34)31(40)38(33(29)42)25-20-12-5-13-21-25/h2-21,26-29H,1H3/p+1/t26-,27-,28-,29+,34?,35?/m1/s1.
What are the key properties of (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone?
(2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone has a molecular weight of 554.63 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,12S)-13-methyl-1,4,7,10-tetraphenyl-4,10-diaza-13-azoniatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone is sourced from PubChem (CID 9499858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).