(1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C16H15N3O2 — CID 136856984

IUPAC(1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc[nH]1
InChIInChI=1S/C16H15N3O2/c20-15-13-9-3-4-10(12-6-11(9)12)14(13)16(21)19(15)18-7-8-2-1-5-17-8/h1-5,7,9-14,17H,6H2/b18-7+/t9-,10-,11-,12-,13-,14+/m1/s1
InChIKeyIDVPYOMTLIJLIY-CQRCYCNPSA-N
MW281.31 g/mol
LogP1.40
Rot. Bonds2

About (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 136856984) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID136856984
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc[nH]1
InChIInChI=1S/C16H15N3O2/c20-15-13-9-3-4-10(12-6-11(9)12)14(13)16(21)19(15)18-7-8-2-1-5-17-8/h1-5,7,9-14,17H,6H2/b18-7+/t9-,10-,11-,12-,13-,14+/m1/s1
InChIKeyIDVPYOMTLIJLIY-CQRCYCNPSA-N
XLogP1.40
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(15R,19R)-17-[(Z)-1H-pyrrol-2-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137085637
(1R,2S,6S,7R,8S,10S)-4-[(Z)-(4-fluorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078584
(1R,2S,6R,7R,8S,10S)-4-[(Z)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072416
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-chlorophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072319
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-bromophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072417
(1R,2S,6S,7R,8R,10S)-4-[(Z)-naphthalen-1-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100806104
4-[(Z)-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 100802689
4-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]benzonitrile
CID 124763473
(1S,2R,6R,7S,8S,10R)-4-[(5-bromofuran-2-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763420
(1S,2R,6S,7R,8S,10R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 22525555
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078501
(1R,2S,6S,7R,8S,10R)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818045

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 136856984) is (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc[nH]1.
What is the InChIKey of (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is IDVPYOMTLIJLIY-CQRCYCNPSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-15-13-9-3-4-10(12-6-11(9)12)14(13)16(21)19(15)18-7-8-2-1-5-17-8/h1-5,7,9-14,17H,6H2/b18-7+/t9-,10-,11-,12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 281.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,10S)-4-[(E)-1H-pyrrol-2-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 136856984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).