(1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

C18H22N4O2S — CID 163336646

IUPAC(1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESO=C(Cc1ccsc1)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H22N4O2S/c23-17(7-13-5-6-25-11-13)22-14-3-4-15(22)10-20-16(8-14)19-21(18(20)24)9-12-1-2-12/h5-6,11-12,14-15H,1-4,7-10H2/t14-,15+/m0/s1
InChIKeyGHZFXVQAIOCKPZ-LSDHHAIUSA-N
MW358.47 g/mol
LogP1.67
Rot. Bonds4

About (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

(1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 163336646) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.

Molecular Properties

Compound Name(1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID163336646
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESO=C(Cc1ccsc1)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H22N4O2S/c23-17(7-13-5-6-25-11-13)22-14-3-4-15(22)10-20-16(8-14)19-21(18(20)24)9-12-1-2-12/h5-6,11-12,14-15H,1-4,7-10H2/t14-,15+/m0/s1
InChIKeyGHZFXVQAIOCKPZ-LSDHHAIUSA-N
XLogP1.67
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 163336646) is (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.
What is the SMILES notation for (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The canonical SMILES for (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is O=C(Cc1ccsc1)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is GHZFXVQAIOCKPZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17(7-13-5-6-25-11-13)22-14-3-4-15(22)10-20-16(8-14)19-21(18(20)24)9-12-1-2-12/h5-6,11-12,14-15H,1-4,7-10H2/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 358.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(cyclopropylmethyl)-12-(2-thiophen-3-ylacetyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 163336646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).