tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C40H53N5O5 — CID 146238981

IUPACtert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5(C(=O)OCc6ccccc6)CCCCCCC5)CC4)c3=O)CC2C1
InChIInChI=1S/C40H53N5O5/c1-39(2,3)50-38(48)43-26-30-24-42(25-31(30)27-43)35-36(46)45(34-17-11-10-16-33(34)41-35)32-18-22-44(23-19-32)40(20-12-5-4-6-13-21-40)37(47)49-28-29-14-8-7-9-15-29/h7-11,14-17,30-32H,4-6,12-13,18-28H2,1-3H3
InChIKeyLBHYQZCBDOJBIG-UHFFFAOYSA-N
MW683.89 g/mol
LogP6.56
Rot. Bonds6

About tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 146238981) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID146238981
Molecular FormulaC40H53N5O5
Molecular Weight683.89 g/mol
Exact Mass683.40
IUPAC Nametert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5(C(=O)OCc6ccccc6)CCCCCCC5)CC4)c3=O)CC2C1
InChIInChI=1S/C40H53N5O5/c1-39(2,3)50-38(48)43-26-30-24-42(25-31(30)27-43)35-36(46)45(34-17-11-10-16-33(34)41-35)32-18-22-44(23-19-32)40(20-12-5-4-6-13-21-40)37(47)49-28-29-14-8-7-9-15-29/h7-11,14-17,30-32H,4-6,12-13,18-28H2,1-3H3
InChIKeyLBHYQZCBDOJBIG-UHFFFAOYSA-N
XLogP6.56
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 97170796
tert-butyl 2-[(2S)-2-phenylmethoxycarbonylpiperidin-1-yl]benzimidazole-1-carboxylate
CID 59063194
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl 3-[2-(3-methoxypropyl)benzimidazol-1-yl]piperidine-1-carboxylate
CID 66785841
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
CID 58546998
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
1-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 167739156
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 146238981) is tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5(C(=O)OCc6ccccc6)CCCCCCC5)CC4)c3=O)CC2C1.
What is the InChIKey of tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is LBHYQZCBDOJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O5/c1-39(2,3)50-38(48)43-26-30-24-42(25-31(30)27-43)35-36(46)45(34-17-11-10-16-33(34)41-35)32-18-22-44(23-19-32)40(20-12-5-4-6-13-21-40)37(47)49-28-29-14-8-7-9-15-29/h7-11,14-17,30-32H,4-6,12-13,18-28H2,1-3H3.
What are the key properties of tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-oxo-4-[1-(1-phenylmethoxycarbonylcyclooctyl)piperidin-4-yl]quinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 146238981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).