(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione

C21H33N3O3 — CID 11646502

IUPAC(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
SMILESO=C1N[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H33N3O3/c25-19-13-7-1-4-10-16(13)22-20(26)15-9-3-6-12-18(15)24-21(27)14-8-2-5-11-17(14)23-19/h13-18H,1-12H2,(H,22,26)(H,23,25)(H,24,27)/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyKRHKWCDKRHBBLB-TYENPDHQSA-N
MW375.51 g/mol
LogP2.03
Rot. Bonds

About (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione

(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione (PubChem CID 11646502) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione.

Molecular Properties

Compound Name(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
PubChem CID11646502
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
SMILESO=C1N[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C21H33N3O3/c25-19-13-7-1-4-10-16(13)22-20(26)15-9-3-6-12-18(15)24-21(27)14-8-2-5-11-17(14)23-19/h13-18H,1-12H2,(H,22,26)(H,23,25)(H,24,27)/t13-,14-,15-,16-,17-,18-/m1/s1
InChIKeyKRHKWCDKRHBBLB-TYENPDHQSA-N
XLogP2.03
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione?
The IUPAC name of (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione (CID 11646502) is (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione.
What is the SMILES notation for (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione?
The canonical SMILES for (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione is O=C1N[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione?
The InChIKey is KRHKWCDKRHBBLB-TYENPDHQSA-N. The full InChI is InChI=1S/C21H33N3O3/c25-19-13-7-1-4-10-16(13)22-20(26)15-9-3-6-12-18(15)24-21(27)14-8-2-5-11-17(14)23-19/h13-18H,1-12H2,(H,22,26)(H,23,25)(H,24,27)/t13-,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione?
(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione has a molecular weight of 375.51 g/mol, XLogP of 2.03, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione is sourced from PubChem (CID 11646502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).