6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one

C20H31N5O — CID 139172414

IUPAC6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)N1NC(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)NN(C(C)C)C1=O
InChIInChI=1S/C20H31N5O/c1-11(2)24-19(26)25(12(3)4)23-18(22-24)17-8-13-7-14-9-16(20(14,5)6)15(13)10-21-17/h8,10-12,14,16,18,22-23H,7,9H2,1-6H3/t14-,16-/m0/s1
InChIKeyAMHAYLDHGWFRJW-HOCLYGCPSA-N
MW357.50 g/mol
LogP3.33
Rot. Bonds3

About 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one

6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one (PubChem CID 139172414) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
PubChem CID139172414
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
SMILESCC(C)N1NC(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)NN(C(C)C)C1=O
InChIInChI=1S/C20H31N5O/c1-11(2)24-19(26)25(12(3)4)23-18(22-24)17-8-13-7-14-9-16(20(14,5)6)15(13)10-21-17/h8,10-12,14,16,18,22-23H,7,9H2,1-6H3/t14-,16-/m0/s1
InChIKeyAMHAYLDHGWFRJW-HOCLYGCPSA-N
XLogP3.33
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one (CID 139172414) is 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one is CC(C)N1NC(c2cc3c(cn2)[C@@H]2C[C@H](C3)C2(C)C)NN(C(C)C)C1=O.
What is the InChIKey of 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
The InChIKey is AMHAYLDHGWFRJW-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H31N5O/c1-11(2)24-19(26)25(12(3)4)23-18(22-24)17-8-13-7-14-9-16(20(14,5)6)15(13)10-21-17/h8,10-12,14,16,18,22-23H,7,9H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one?
6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one has a molecular weight of 357.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 139172414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).