(24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione

C23H29N3O2 — CID 90487240

IUPAC(24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
SMILESCn1c(=O)n2n(c1=O)C1C(=C3C4CCC5CCC(C32)[C@H]54)C2CCC3CCC1[C@@H]32
InChIInChI=1S/C23H29N3O2/c1-24-22(27)25-20-14-8-4-10-2-6-12(16(10)14)18(20)19-13-7-3-11-5-9-15(17(11)13)21(19)26(25)23(24)28/h10-17,20-21H,2-9H2,1H3/t10?,11?,12?,13?,14?,15?,16-,17+,20?,21?
InChIKeyOQPJCJPJPNWQBN-UYSRLASLSA-N
MW379.50 g/mol
LogP2.87
Rot. Bonds

About (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione

(24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione (PubChem CID 90487240) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione.

Molecular Properties

Compound Name(24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
PubChem CID90487240
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione
SMILESCn1c(=O)n2n(c1=O)C1C(=C3C4CCC5CCC(C32)[C@H]54)C2CCC3CCC1[C@@H]32
InChIInChI=1S/C23H29N3O2/c1-24-22(27)25-20-14-8-4-10-2-6-12(16(10)14)18(20)19-13-7-3-11-5-9-15(17(11)13)21(19)26(25)23(24)28/h10-17,20-21H,2-9H2,1H3/t10?,11?,12?,13?,14?,15?,16-,17+,20?,21?
InChIKeyOQPJCJPJPNWQBN-UYSRLASLSA-N
XLogP2.87
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
The IUPAC name of (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione (CID 90487240) is (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione.
What is the SMILES notation for (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
The canonical SMILES for (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione is Cn1c(=O)n2n(c1=O)C1C(=C3C4CCC5CCC(C32)[C@H]54)C2CCC3CCC1[C@@H]32.
What is the InChIKey of (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
The InChIKey is OQPJCJPJPNWQBN-UYSRLASLSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-24-22(27)25-20-14-8-4-10-2-6-12(16(10)14)18(20)19-13-7-3-11-5-9-15(17(11)13)21(19)26(25)23(24)28/h10-17,20-21H,2-9H2,1H3/t10?,11?,12?,13?,14?,15?,16-,17+,20?,21?.
What are the key properties of (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione?
(24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione has a molecular weight of 379.50 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (24S,25R)-14-methyl-12,14,16-triazaoctacyclo[16.5.1.14,7.02,17.03,11.012,16.021,24.010,25]pentacos-2-ene-13,15-dione is sourced from PubChem (CID 90487240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).