(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H26N4O — CID 175645232

IUPAC(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(N)nc3)cc(=O)n1C2
InChIInChI=1S/C20H26N4O/c1-13(2)9-23-10-14-5-17(12-23)18-6-16(7-20(25)24(18)11-14)15-3-4-19(21)22-8-15/h3-4,6-8,13-14,17H,5,9-12H2,1-2H3,(H2,21,22)/t14-,17+/m0/s1
InChIKeyJNZJCLNZBDATIE-WMLDXEAASA-N
MW338.46 g/mol
LogP2.57
Rot. Bonds3

About (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175645232) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175645232
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(N)nc3)cc(=O)n1C2
InChIInChI=1S/C20H26N4O/c1-13(2)9-23-10-14-5-17(12-23)18-6-16(7-20(25)24(18)11-14)15-3-4-19(21)22-8-15/h3-4,6-8,13-14,17H,5,9-12H2,1-2H3,(H2,21,22)/t14-,17+/m0/s1
InChIKeyJNZJCLNZBDATIE-WMLDXEAASA-N
XLogP2.57
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175645232) is (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(N)nc3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JNZJCLNZBDATIE-WMLDXEAASA-N. The full InChI is InChI=1S/C20H26N4O/c1-13(2)9-23-10-14-5-17(12-23)18-6-16(7-20(25)24(18)11-14)15-3-4-19(21)22-8-15/h3-4,6-8,13-14,17H,5,9-12H2,1-2H3,(H2,21,22)/t14-,17+/m0/s1.
What are the key properties of (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 338.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(6-amino-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175645232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).