3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one

C21H32N4O2 — CID 110225461

IUPAC3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one
SMILESCc1nc2c(c(NCC3CCCO3)n1)C1CCC(C2)N1C(=O)CC(C)(C)C
InChIInChI=1S/C21H32N4O2/c1-13-23-16-10-14-7-8-17(25(14)18(26)11-21(2,3)4)19(16)20(24-13)22-12-15-6-5-9-27-15/h14-15,17H,5-12H2,1-4H3,(H,22,23,24)
InChIKeyLWHTZSQOJQISBM-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.40
Rot. Bonds4

About 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one

3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one (PubChem CID 110225461) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one
PubChem CID110225461
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one
SMILESCc1nc2c(c(NCC3CCCO3)n1)C1CCC(C2)N1C(=O)CC(C)(C)C
InChIInChI=1S/C21H32N4O2/c1-13-23-16-10-14-7-8-17(25(14)18(26)11-21(2,3)4)19(16)20(24-13)22-12-15-6-5-9-27-15/h14-15,17H,5-12H2,1-4H3,(H,22,23,24)
InChIKeyLWHTZSQOJQISBM-UHFFFAOYSA-N
XLogP3.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one (CID 110225461) is 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one is Cc1nc2c(c(NCC3CCCO3)n1)C1CCC(C2)N1C(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one?
The InChIKey is LWHTZSQOJQISBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-13-23-16-10-14-7-8-17(25(14)18(26)11-21(2,3)4)19(16)20(24-13)22-12-15-6-5-9-27-15/h14-15,17H,5-12H2,1-4H3,(H,22,23,24).
What are the key properties of 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one?
3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one has a molecular weight of 372.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[5-methyl-3-(oxolan-2-ylmethylamino)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]butan-1-one is sourced from PubChem (CID 110225461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).