1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one

C17H20N8O — CID 98136552

IUPAC1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nnnc1C
InChIInChI=1S/C17H20N8O/c1-10-7-16-18-9-13-14-4-3-12(8-15(13)25(16)20-10)24(14)17(26)5-6-23-11(2)19-21-22-23/h7,9,12,14H,3-6,8H2,1-2H3/t12-,14-/m0/s1
InChIKeyDENAAACGXCFPEL-JSGCOSHPSA-N
MW352.40 g/mol
LogP1.01
Rot. Bonds3

About 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one

1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 98136552) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID98136552
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nnnc1C
InChIInChI=1S/C17H20N8O/c1-10-7-16-18-9-13-14-4-3-12(8-15(13)25(16)20-10)24(14)17(26)5-6-23-11(2)19-21-22-23/h7,9,12,14H,3-6,8H2,1-2H3/t12-,14-/m0/s1
InChIKeyDENAAACGXCFPEL-JSGCOSHPSA-N
XLogP1.01
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (CID 98136552) is 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)CCn1nnnc1C.
What is the InChIKey of 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is DENAAACGXCFPEL-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20N8O/c1-10-7-16-18-9-13-14-4-3-12(8-15(13)25(16)20-10)24(14)17(26)5-6-23-11(2)19-21-22-23/h7,9,12,14H,3-6,8H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 352.40 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 98136552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).