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

C18H22N4O3 — CID 163337401

IUPAC(1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCc1occc1C(=O)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H22N4O3/c1-11-15(6-7-25-11)17(23)22-13-4-5-14(22)10-20-16(8-13)19-21(18(20)24)9-12-2-3-12/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyWEWHKTKTEGOPRE-UONOGXRCSA-N
MW342.40 g/mol
LogP1.59
Rot. Bonds3

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

(1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 163337401) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-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-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID163337401
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCc1occc1C(=O)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H22N4O3/c1-11-15(6-7-25-11)17(23)22-13-4-5-14(22)10-20-16(8-13)19-21(18(20)24)9-12-2-3-12/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyWEWHKTKTEGOPRE-UONOGXRCSA-N
XLogP1.59
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-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-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 163337401) is (1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-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-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-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-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is Cc1occc1C(=O)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is WEWHKTKTEGOPRE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-15(6-7-25-11)17(23)22-13-4-5-14(22)10-20-16(8-13)19-21(18(20)24)9-12-2-3-12/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-5-(cyclopropylmethyl)-12-(2-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 342.40 g/mol, XLogP of 1.59, 3 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-methylfuran-3-carbonyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 163337401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).