(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C24H20ClN3O5 — CID 169217001

IUPAC(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2cnc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)nc2)cc1Cl
InChIInChI=1S/C24H20ClN3O5/c1-32-19-5-2-11(6-17(19)25)18(29)10-33-12-8-26-24(27-9-12)28-22(30)20-13-3-4-14(16-7-15(13)16)21(20)23(28)31/h2-6,8-9,13-16,20-21H,7,10H2,1H3/t13-,14+,15+,16-,20-,21+
InChIKeyQDRMKNZZWALZDG-ZXSRWRPZSA-N
MW465.89 g/mol
LogP2.96
Rot. Bonds6

About (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217001) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217001
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2cnc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)nc2)cc1Cl
InChIInChI=1S/C24H20ClN3O5/c1-32-19-5-2-11(6-17(19)25)18(29)10-33-12-8-26-24(27-9-12)28-22(30)20-13-3-4-14(16-7-15(13)16)21(20)23(28)31/h2-6,8-9,13-16,20-21H,7,10H2,1H3/t13-,14+,15+,16-,20-,21+
InChIKeyQDRMKNZZWALZDG-ZXSRWRPZSA-N
XLogP2.96
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217178
(1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217102
(7R)-4-[4-[2-(3-chloro-4-fluorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217022
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98143223
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714474
(1R,2R,6R,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98255005
4-[4-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 170153419
(1R,2R,6R,7R,8S,10R)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811624
(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98070384
(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722555
(1R,2S,6S,7R,8S,10S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151169
(1R,2S,6S,7S,8S,10S)-4-[2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151491

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217001) is (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1ccc(C(=O)COc2cnc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)nc2)cc1Cl.
What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is QDRMKNZZWALZDG-ZXSRWRPZSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-32-19-5-2-11(6-17(19)25)18(29)10-33-12-8-26-24(27-9-12)28-22(30)20-13-3-4-14(16-7-15(13)16)21(20)23(28)31/h2-6,8-9,13-16,20-21H,7,10H2,1H3/t13-,14+,15+,16-,20-,21+.
What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 465.89 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S,10R)-4-[5-[2-(3-chloro-4-methoxyphenyl)-2-oxoethoxy]pyrimidin-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).