(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

C17H24N6O2 — CID 163336319

IUPAC(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)c1ccn(C)n1
InChIInChI=1S/C17H24N6O2/c1-11(2)9-22-17(25)21-10-13-5-4-12(8-15(21)19-22)23(13)16(24)14-6-7-20(3)18-14/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyNUYGKHMMVZRFSP-QWHCGFSZSA-N
MW344.42 g/mol
LogP0.66
Rot. Bonds3

About (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 163336319) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.

Molecular Properties

Compound Name(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID163336319
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)c1ccn(C)n1
InChIInChI=1S/C17H24N6O2/c1-11(2)9-22-17(25)21-10-13-5-4-12(8-15(21)19-22)23(13)16(24)14-6-7-20(3)18-14/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyNUYGKHMMVZRFSP-QWHCGFSZSA-N
XLogP0.66
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The IUPAC name of (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 163336319) is (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.
What is the SMILES notation for (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The canonical SMILES for (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is CC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)c1ccn(C)n1.
What is the InChIKey of (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is NUYGKHMMVZRFSP-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11(2)9-22-17(25)21-10-13-5-4-12(8-15(21)19-22)23(13)16(24)14-6-7-20(3)18-14/h6-7,11-13H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 344.42 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(2-methylpropyl)-12-(1-methylpyrazole-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 163336319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).