(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C27H27NO3 — CID 19915907

IUPAC(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3/t19-,20+,21-,22+,24-,25+
InChIKeyVOVSFTFOXZXHLQ-PWNSQROCSA-N
MW413.52 g/mol
LogP5.47
Rot. Bonds4

About (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 19915907) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID19915907
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3/t19-,20+,21-,22+,24-,25+
InChIKeyVOVSFTFOXZXHLQ-PWNSQROCSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 633081
(1R,2R,6S,7R,8S,10R)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99735196
(1R,2R,6R,7R,8R,10S)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99735198
(1R,2S,6S,7S,8S,10S)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98131869
(1S,2R,6S,7R,8S,10S)-4-[4-(2-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98131870
(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153929
(1S,2R,6S,7S,8R,10S)-4-[4-(2,4-dichlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720940
(1R,2S,6S,7S,8S,10S)-4-[4-(4-methoxyphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98157447
(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98256447
(1R,2S,6S,7R,8S,10S)-4-(4-phenoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98126957
(1R,2S,6S,7S,8S,10S)-4-(4-naphthalen-2-yloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7007541
(1R,2R,6R,7R,8S,10S)-4-(4-naphthalen-2-yloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98126992

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 19915907) is (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1.
What is the InChIKey of (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is VOVSFTFOXZXHLQ-PWNSQROCSA-N. The full InChI is InChI=1S/C27H27NO3/c1-14(2)18-9-4-15(3)12-23(18)31-17-7-5-16(6-8-17)28-26(29)24-19-10-11-20(22-13-21(19)22)25(24)27(28)30/h4-12,14,19-22,24-25H,13H2,1-3H3/t19-,20+,21-,22+,24-,25+.
What are the key properties of (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 413.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,10R)-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 19915907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).