[(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]-pyridin-4-ylmethanone

C18H17N5O — CID 98062373

IUPAC[(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]-pyridin-4-ylmethanone
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)c1ccncc1
InChIInChI=1S/C18H17N5O/c1-11-8-17-20-10-14-15-3-2-13(9-16(14)23(17)21-11)22(15)18(24)12-4-6-19-7-5-12/h4-8,10,13,15H,2-3,9H2,1H3/t13-,15-/m0/s1
InChIKeyZKOYZCDSUUEVRG-ZFWWWQNUSA-N
MW319.37 g/mol
LogP2.33
Rot. Bonds1

About [(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]-pyridin-4-ylmethanone

[(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]-pyridin-4-ylmethanone (PubChem CID 98062373) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is [(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]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(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]-pyridin-4-ylmethanone
PubChem CID98062373
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name[(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]-pyridin-4-ylmethanone
SMILESCc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)c1ccncc1
InChIInChI=1S/C18H17N5O/c1-11-8-17-20-10-14-15-3-2-13(9-16(14)23(17)21-11)22(15)18(24)12-4-6-19-7-5-12/h4-8,10,13,15H,2-3,9H2,1H3/t13-,15-/m0/s1
InChIKeyZKOYZCDSUUEVRG-ZFWWWQNUSA-N
XLogP2.33
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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]-pyridin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-pyridin-4-ylmethanone?
The IUPAC name of [(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]-pyridin-4-ylmethanone (CID 98062373) is [(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]-pyridin-4-ylmethanone.
What is the SMILES notation for [(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]-pyridin-4-ylmethanone?
The canonical SMILES for [(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]-pyridin-4-ylmethanone is Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@@H]3N1C(=O)c1ccncc1.
What is the InChIKey of [(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]-pyridin-4-ylmethanone?
The InChIKey is ZKOYZCDSUUEVRG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H17N5O/c1-11-8-17-20-10-14-15-3-2-13(9-16(14)23(17)21-11)22(15)18(24)12-4-6-19-7-5-12/h4-8,10,13,15H,2-3,9H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(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]-pyridin-4-ylmethanone?
[(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]-pyridin-4-ylmethanone has a molecular weight of 319.37 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-pyridin-4-ylmethanone is sourced from PubChem (CID 98062373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).