N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide

C26H31N3O4S — CID 131977907

IUPACN-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)C(=O)NCCc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C26H31N3O4S/c1-34-24-7-3-2-5-17(24)21-6-4-12-29(21)26(32)25(31)27-11-10-16-8-9-19-18(13-16)23-14-20(28-19)22(30)15-33-23/h2-3,5,7-9,13,20-23,28,30H,4,6,10-12,14-15H2,1H3,(H,27,31)/t20-,21+,22+,23+/m0/s1
InChIKeyLFSHYWCVNXWTCB-WBADGQHESA-N
MW481.62 g/mol
LogP3.05
Rot. Bonds5

About N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide

N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 131977907) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID131977907
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)C(=O)NCCc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C26H31N3O4S/c1-34-24-7-3-2-5-17(24)21-6-4-12-29(21)26(32)25(31)27-11-10-16-8-9-19-18(13-16)23-14-20(28-19)22(30)15-33-23/h2-3,5,7-9,13,20-23,28,30H,4,6,10-12,14-15H2,1H3,(H,27,31)/t20-,21+,22+,23+/m0/s1
InChIKeyLFSHYWCVNXWTCB-WBADGQHESA-N
XLogP3.05
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 131977907) is N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide is CSc1ccccc1[C@H]1CCCN1C(=O)C(=O)NCCc1ccc2c(c1)[C@H]1C[C@H](N2)[C@H](O)CO1.
What is the InChIKey of N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is LFSHYWCVNXWTCB-WBADGQHESA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-34-24-7-3-2-5-17(24)21-6-4-12-29(21)26(32)25(31)27-11-10-16-8-9-19-18(13-16)23-14-20(28-19)22(30)15-33-23/h2-3,5,7-9,13,20-23,28,30H,4,6,10-12,14-15H2,1H3,(H,27,31)/t20-,21+,22+,23+/m0/s1.
What are the key properties of N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 481.62 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 131977907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).