(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide

C18H23N5O3 — CID 163337669

IUPAC(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide
SMILESO=C(NCc1ccco1)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H23N5O3/c24-17(19-9-15-2-1-7-26-15)23-13-5-6-14(23)11-21-16(8-13)20-22(18(21)25)10-12-3-4-12/h1-2,7,12-14H,3-6,8-11H2,(H,19,24)/t13-,14+/m0/s1
InChIKeyJMIQQXCBUQSIMF-UONOGXRCSA-N
MW357.41 g/mol
LogP1.35
Rot. Bonds4

About (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide

(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide (PubChem CID 163337669) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide
PubChem CID163337669
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide
SMILESO=C(NCc1ccco1)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2
InChIInChI=1S/C18H23N5O3/c24-17(19-9-15-2-1-7-26-15)23-13-5-6-14(23)11-21-16(8-13)20-22(18(21)25)10-12-3-4-12/h1-2,7,12-14H,3-6,8-11H2,(H,19,24)/t13-,14+/m0/s1
InChIKeyJMIQQXCBUQSIMF-UONOGXRCSA-N
XLogP1.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
methyl (1R,5S)-3-(4-acetylphenyl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067692
N-(furan-2-ylmethyl)-2,6-dimethylmorpholine-4-carboxamide
CID 47125598
(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
CID 163336519
(3aR,6S,7aR)-4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365132
(2R,3aS,7aR)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366977
1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 115618478
N-(furan-2-ylmethyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 154773668
4-[(3R)-1-(furan-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 97203993
2-amino-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 64816984
(3aR,5S,7aR)-1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380090
4-(5-amino-1,2-oxazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide
CID 53146630

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide?
The IUPAC name of (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide (CID 163337669) is (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide.
What is the SMILES notation for (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide?
The canonical SMILES for (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide is O=C(NCc1ccco1)N1[C@@H]2CC[C@H]1Cc1nn(CC3CC3)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide?
The InChIKey is JMIQQXCBUQSIMF-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-17(19-9-15-2-1-7-26-15)23-13-5-6-14(23)11-21-16(8-13)20-22(18(21)25)10-12-3-4-12/h1-2,7,12-14H,3-6,8-11H2,(H,19,24)/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide?
(1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-4-oxo-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-ene-12-carboxamide is sourced from PubChem (CID 163337669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).