(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H19N5O2 — CID 10041268

IUPAC(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@]1(C)N=N[C@]2(C)C1(C)Cc1ccccc1
InChIInChI=1S/C16H19N5O2/c1-14(10-11-8-6-5-7-9-11)15(2)17-18-16(14,3)21-13(23)19(4)12(22)20(15)21/h5-9H,10H2,1-4H3/t14?,15-,16+
InChIKeyQXHPVAUFNONODZ-MQVJKMGUSA-N
MW313.36 g/mol
LogP1.42
Rot. Bonds2

About (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 10041268) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID10041268
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@]1(C)N=N[C@]2(C)C1(C)Cc1ccccc1
InChIInChI=1S/C16H19N5O2/c1-14(10-11-8-6-5-7-9-11)15(2)17-18-16(14,3)21-13(23)19(4)12(22)20(15)21/h5-9H,10H2,1-4H3/t14?,15-,16+
InChIKeyQXHPVAUFNONODZ-MQVJKMGUSA-N
XLogP1.42
TPSA73.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 10041268) is (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@@]1(C)N=N[C@]2(C)C1(C)Cc1ccccc1.
What is the InChIKey of (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QXHPVAUFNONODZ-MQVJKMGUSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-14(10-11-8-6-5-7-9-11)15(2)17-18-16(14,3)21-13(23)19(4)12(22)20(15)21/h5-9H,10H2,1-4H3/t14?,15-,16+.
What are the key properties of (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 313.36 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-10-benzyl-1,4,7,10-tetramethyl-2,4,6,8,9-pentazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 10041268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).