methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate

C31H44N4O4 — CID 59451185

IUPACmethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C31H44N4O4/c1-20(2)17-26(31(38)39-3)33-29(36)28-30(37)35(27-14-10-9-13-25(27)32-28)24-18-22-15-16-23(19-24)34(22)21-11-7-5-4-6-8-12-21/h9-10,13-14,20-24,26H,4-8,11-12,15-19H2,1-3H3,(H,33,36)/t22-,23+,24?,26?
InChIKeyMSBZBZXZGMCXLS-ZXESVQPNSA-N
MW536.72 g/mol
LogP4.99
Rot. Bonds7

About methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate

methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 59451185) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate
PubChem CID59451185
Molecular FormulaC31H44N4O4
Molecular Weight536.72 g/mol
Exact Mass536.34
IUPAC Namemethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C31H44N4O4/c1-20(2)17-26(31(38)39-3)33-29(36)28-30(37)35(27-14-10-9-13-25(27)32-28)24-18-22-15-16-23(19-24)34(22)21-11-7-5-4-6-8-12-21/h9-10,13-14,20-24,26H,4-8,11-12,15-19H2,1-3H3,(H,33,36)/t22-,23+,24?,26?
InChIKeyMSBZBZXZGMCXLS-ZXESVQPNSA-N
XLogP4.99
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate (CID 59451185) is methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is MSBZBZXZGMCXLS-ZXESVQPNSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-20(2)17-26(31(38)39-3)33-29(36)28-30(37)35(27-14-10-9-13-25(27)32-28)24-18-22-15-16-23(19-24)34(22)21-11-7-5-4-6-8-12-21/h9-10,13-14,20-24,26H,4-8,11-12,15-19H2,1-3H3,(H,33,36)/t22-,23+,24?,26?.
What are the key properties of methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 536.72 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 59451185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).