(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate

C18H20N2O2 — CID 617095

IUPAC(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate
SMILESCC(=O)OCC12CCC(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C18H20N2O2/c1-11(21)22-10-18-9-8-12(17(18,2)3)15-16(18)20-14-7-5-4-6-13(14)19-15/h4-7,12H,8-10H2,1-3H3
InChIKeyWLHLYZMDCNUQRH-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds2

About (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate

(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate (PubChem CID 617095) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate.

Molecular Properties

Compound Name(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate
PubChem CID617095
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate
SMILESCC(=O)OCC12CCC(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C18H20N2O2/c1-11(21)22-10-18-9-8-12(17(18,2)3)15-16(18)20-14-7-5-4-6-13(14)19-15/h4-7,12H,8-10H2,1-3H3
InChIKeyWLHLYZMDCNUQRH-UHFFFAOYSA-N
XLogP3.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate?
The IUPAC name of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate (CID 617095) is (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate.
What is the SMILES notation for (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate?
The canonical SMILES for (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate is CC(=O)OCC12CCC(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate?
The InChIKey is WLHLYZMDCNUQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-11(21)22-10-18-9-8-12(17(18,2)3)15-16(18)20-14-7-5-4-6-13(14)19-15/h4-7,12H,8-10H2,1-3H3.
What are the key properties of (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate?
(15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate has a molecular weight of 296.37 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methyl acetate is sourced from PubChem (CID 617095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).