(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C29H23N3O2 — CID 94037304

IUPAC(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-30-27(33)31-22-17-18-23(32(31)28(30)34)26(22)29(21-15-9-4-10-16-21)24(19-11-5-2-6-12-19)25(29)20-13-7-3-8-14-20/h2-18,22-23,26H,1H3/t22-,23+,26?
InChIKeyHJXOYPOZEUPAFB-XZQOPNAISA-N
MW445.52 g/mol
LogP4.19
Rot. Bonds4

About (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 94037304) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID94037304
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-30-27(33)31-22-17-18-23(32(31)28(30)34)26(22)29(21-15-9-4-10-16-21)24(19-11-5-2-6-12-19)25(29)20-13-7-3-8-14-20/h2-18,22-23,26H,1H3/t22-,23+,26?
InChIKeyHJXOYPOZEUPAFB-XZQOPNAISA-N
XLogP4.19
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 94037304) is (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@@H]2C1C1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HJXOYPOZEUPAFB-XZQOPNAISA-N. The full InChI is InChI=1S/C29H23N3O2/c1-30-27(33)31-22-17-18-23(32(31)28(30)34)26(22)29(21-15-9-4-10-16-21)24(19-11-5-2-6-12-19)25(29)20-13-7-3-8-14-20/h2-18,22-23,26H,1H3/t22-,23+,26?.
What are the key properties of (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 445.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 94037304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).