(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione

C29H32N4O2 — CID 177423552

IUPAC(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione
SMILESO=C1NCCCCNC(=O)[C@H](Cc2ccccc2)NC2=CC=CC=C/C2=N\C1Cc1ccccc1
InChIInChI=1S/C29H32N4O2/c34-28-26(20-22-12-4-1-5-13-22)32-24-16-8-3-9-17-25(24)33-27(21-23-14-6-2-7-15-23)29(35)31-19-11-10-18-30-28/h1-9,12-17,26-27,32H,10-11,18-21H2,(H,30,34)(H,31,35)/b33-25+/t26-,27?/m0/s1
InChIKeyGNSDYLASWCCPHO-QZLUCQCOSA-N
MW468.60 g/mol
LogP3.28
Rot. Bonds4

About (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione

(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione (PubChem CID 177423552) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione.

Molecular Properties

Compound Name(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione
PubChem CID177423552
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione
SMILESO=C1NCCCCNC(=O)[C@H](Cc2ccccc2)NC2=CC=CC=C/C2=N\C1Cc1ccccc1
InChIInChI=1S/C29H32N4O2/c34-28-26(20-22-12-4-1-5-13-22)32-24-16-8-3-9-17-25(24)33-27(21-23-14-6-2-7-15-23)29(35)31-19-11-10-18-30-28/h1-9,12-17,26-27,32H,10-11,18-21H2,(H,30,34)(H,31,35)/b33-25+/t26-,27?/m0/s1
InChIKeyGNSDYLASWCCPHO-QZLUCQCOSA-N
XLogP3.28
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'colchicine_A(3)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione?
The IUPAC name of (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione (CID 177423552) is (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione.
What is the SMILES notation for (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione?
The canonical SMILES for (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione is O=C1NCCCCNC(=O)[C@H](Cc2ccccc2)NC2=CC=CC=C/C2=N\C1Cc1ccccc1.
What is the InChIKey of (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione?
The InChIKey is GNSDYLASWCCPHO-QZLUCQCOSA-N. The full InChI is InChI=1S/C29H32N4O2/c34-28-26(20-22-12-4-1-5-13-22)32-24-16-8-3-9-17-25(24)33-27(21-23-14-6-2-7-15-23)29(35)31-19-11-10-18-30-28/h1-9,12-17,26-27,32H,10-11,18-21H2,(H,30,34)(H,31,35)/b33-25+/t26-,27?/m0/s1.
What are the key properties of (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione?
(12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione has a molecular weight of 468.60 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3,12-dibenzyl-2,5,10,13-tetrazabicyclo[12.5.0]nonadeca-1,14,16,18-tetraene-4,11-dione is sourced from PubChem (CID 177423552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).