(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C25H30N2O3S2 — CID 19250015

IUPAC(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESCOc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1
InChIInChI=1S/C25H30N2O3S2/c1-30-18-9-7-15(8-10-18)20-21-16-5-6-17(13-16)22(21)31-24-23(20)32-25(29)27(24)14-19(28)26-11-3-2-4-12-26/h7-10,16-17,20-22H,2-6,11-14H2,1H3/t16-,17-,20-,21-,22+/m0/s1
InChIKeyOQGQMEHVNZNBFO-BXLRBYEISA-N
MW470.66 g/mol
LogP4.58
Rot. Bonds4

About (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 19250015) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

Compound Name(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID19250015
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Name(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESCOc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1
InChIInChI=1S/C25H30N2O3S2/c1-30-18-9-7-15(8-10-18)20-21-16-5-6-17(13-16)22(21)31-24-23(20)32-25(29)27(24)14-19(28)26-11-3-2-4-12-26/h7-10,16-17,20-22H,2-6,11-14H2,1H3/t16-,17-,20-,21-,22+/m0/s1
InChIKeyOQGQMEHVNZNBFO-BXLRBYEISA-N
XLogP4.58
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Analyze (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one with MolForge

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Related Compounds

(1S,2R,9R,10S,11S)-9-(3,4-dimethoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250014
(9S)-9-(4-tert-butylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636614
(1S,2R,9R,10S,11S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250013
ethyl 2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetate
CID 43849164
(9R)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 43849068
(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19250024
(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636617
2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
CID 43848984
2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
CID 43849096
(9R)-9-(furan-2-yl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 43849069
N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 43849087
2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-2-ylacetamide
CID 43849194

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The IUPAC name of (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 19250015) is (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.
What is the SMILES notation for (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The canonical SMILES for (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)N4CCCCC4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1.
What is the InChIKey of (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is OQGQMEHVNZNBFO-BXLRBYEISA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-30-18-9-7-15(8-10-18)20-21-16-5-6-17(13-16)22(21)31-24-23(20)32-25(29)27(24)14-19(28)26-11-3-2-4-12-26/h7-10,16-17,20-22H,2-6,11-14H2,1H3/t16-,17-,20-,21-,22+/m0/s1.
What are the key properties of (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
(1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 470.66 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10S,11S)-9-(4-methoxyphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 19250015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).