ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate

C30H39N3O6 — CID 163542695

IUPACethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CO[C@](O)(C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C30H39N3O6/c1-2-38-27(35)12-11-26(34)28-29(36)32(25-10-6-5-9-24(25)31-28)22-16-23-18-39-30(37,17-22)33(23)21-14-19-7-3-4-8-20(13-19)15-21/h5-6,9-10,19-23,37H,2-4,7-8,11-18H2,1H3/t19?,20?,21?,22-,23-,30-/m1/s1
InChIKeyFCLKDKGJYVGQAF-YKSLQQJZSA-N
MW537.66 g/mol
LogP3.96
Rot. Bonds7

About ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate

ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate (PubChem CID 163542695) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
PubChem CID163542695
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Nameethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CO[C@](O)(C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C30H39N3O6/c1-2-38-27(35)12-11-26(34)28-29(36)32(25-10-6-5-9-24(25)31-28)22-16-23-18-39-30(37,17-22)33(23)21-14-19-7-3-4-8-20(13-19)15-21/h5-6,9-10,19-23,37H,2-4,7-8,11-18H2,1H3/t19?,20?,21?,22-,23-,30-/m1/s1
InChIKeyFCLKDKGJYVGQAF-YKSLQQJZSA-N
XLogP3.96
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate (CID 163542695) is ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CO[C@](O)(C2)N3C2CC3CCCCC(C3)C2)c1=O.
What is the InChIKey of ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
The InChIKey is FCLKDKGJYVGQAF-YKSLQQJZSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-2-38-27(35)12-11-26(34)28-29(36)32(25-10-6-5-9-24(25)31-28)22-16-23-18-39-30(37,17-22)33(23)21-14-19-7-3-4-8-20(13-19)15-21/h5-6,9-10,19-23,37H,2-4,7-8,11-18H2,1H3/t19?,20?,21?,22-,23-,30-/m1/s1.
What are the key properties of ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate?
ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate has a molecular weight of 537.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1R,3R,5R)-8-(8-bicyclo[4.3.1]decanyl)-5-hydroxy-6-oxa-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 163542695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).