4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide

C35H44N4O4 — CID 163785997

IUPAC4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide
SMILESCOC1OC1C(Cc1ccccc1)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C35H44N4O4/c1-42-35-32(43-35)29(20-23-12-6-5-7-13-23)37-33(40)31-34(41)39(30-17-11-10-16-28(30)36-31)27-21-25-18-19-26(22-27)38(25)24-14-8-3-2-4-9-15-24/h5-7,10-13,16-17,24-27,29,32,35H,2-4,8-9,14-15,18-22H2,1H3,(H,37,40)/t25-,26+,27?,29?,32?,35?
InChIKeyMSOOVWSWEFNVQB-LMDOUONOSA-N
MW584.76 g/mol
LogP5.39
Rot. Bonds8

About 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide

4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide (PubChem CID 163785997) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide.

Molecular Properties

Compound Name4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide
PubChem CID163785997
Molecular FormulaC35H44N4O4
Molecular Weight584.76 g/mol
Exact Mass584.34
IUPAC Name4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide
SMILESCOC1OC1C(Cc1ccccc1)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C35H44N4O4/c1-42-35-32(43-35)29(20-23-12-6-5-7-13-23)37-33(40)31-34(41)39(30-17-11-10-16-28(30)36-31)27-21-25-18-19-26(22-27)38(25)24-14-8-3-2-4-9-15-24/h5-7,10-13,16-17,24-27,29,32,35H,2-4,8-9,14-15,18-22H2,1H3,(H,37,40)/t25-,26+,27?,29?,32?,35?
InChIKeyMSOOVWSWEFNVQB-LMDOUONOSA-N
XLogP5.39
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide?
The IUPAC name of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide (CID 163785997) is 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide.
What is the SMILES notation for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide?
The canonical SMILES for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide is COC1OC1C(Cc1ccccc1)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide?
The InChIKey is MSOOVWSWEFNVQB-LMDOUONOSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-42-35-32(43-35)29(20-23-12-6-5-7-13-23)37-33(40)31-34(41)39(30-17-11-10-16-28(30)36-31)27-21-25-18-19-26(22-27)38(25)24-14-8-3-2-4-9-15-24/h5-7,10-13,16-17,24-27,29,32,35H,2-4,8-9,14-15,18-22H2,1H3,(H,37,40)/t25-,26+,27?,29?,32?,35?.
What are the key properties of 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide?
4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide is sourced from PubChem (CID 163785997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).