8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

C16H22N4O — CID 167192487

IUPAC8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCc1cnc2c(c1)N(CC1CC1)C(=O)C1CN(C)CCN21
InChIInChI=1S/C16H22N4O/c1-11-7-13-15(17-8-11)19-6-5-18(2)10-14(19)16(21)20(13)9-12-3-4-12/h7-8,12,14H,3-6,9-10H2,1-2H3
InChIKeyONOYVRZQSQIELL-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.27
Rot. Bonds2

About 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one

8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (PubChem CID 167192487) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
PubChem CID167192487
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
SMILESCc1cnc2c(c1)N(CC1CC1)C(=O)C1CN(C)CCN21
InChIInChI=1S/C16H22N4O/c1-11-7-13-15(17-8-11)19-6-5-18(2)10-14(19)16(21)20(13)9-12-3-4-12/h7-8,12,14H,3-6,9-10H2,1-2H3
InChIKeyONOYVRZQSQIELL-UHFFFAOYSA-N
XLogP1.27
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The IUPAC name of 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one (CID 167192487) is 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The canonical SMILES for 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is Cc1cnc2c(c1)N(CC1CC1)C(=O)C1CN(C)CCN21.
What is the InChIKey of 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
The InChIKey is ONOYVRZQSQIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-7-13-15(17-8-11)19-6-5-18(2)10-14(19)16(21)20(13)9-12-3-4-12/h7-8,12,14H,3-6,9-10H2,1-2H3.
What are the key properties of 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one?
8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one has a molecular weight of 286.38 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-5,12-dimethyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167192487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).