1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

C70H99FN8O8 — CID 160973563

IUPAC1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(C)=O)c2ccc(C)cc23)CC1.COCCOC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OC(C)C)CC2)c2cc(F)ccc21.c1ccc2c(c1)NCC21CCN(C2CC3CCC(C3)C2)CC1
InChIInChI=1S/C27H38FN3O5.C23H33N3O3.C20H28N2/c1-18(2)36-26(33)31-20-5-6-21(31)16-22(15-20)29-10-8-27(9-11-29)17-30(25(32)35-13-12-34-3)24-7-4-19(28)14-23(24)27;1-17-4-5-21-20(14-17)23(16-26(21)18(2)27)8-12-24(13-9-23)15-19-6-10-25(11-7-19)22(28)29-3;1-2-4-19-18(3-1)20(14-21-19)7-9-22(10-8-20)17-12-15-5-6-16(11-15)13-17/h4,7,14,18,20-22H,5-6,8-13,15-17H2,1-3H3;4-5,14,19H,6-13,15-16H2,1-3H3;1-4,15-17,21H,5-14H2
InChIKeySYOLNZUPEUXFIC-UHFFFAOYSA-N
MW1199.61 g/mol
LogP11.50
Rot. Bonds8

About 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate (PubChem CID 160973563) has the molecular formula C70H99FN8O8 and a molecular weight of 1199.61 g/mol. Its IUPAC name is 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
PubChem CID160973563
Molecular FormulaC70H99FN8O8
Molecular Weight1199.61 g/mol
Exact Mass1198.76
IUPAC Name1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(C)=O)c2ccc(C)cc23)CC1.COCCOC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OC(C)C)CC2)c2cc(F)ccc21.c1ccc2c(c1)NCC21CCN(C2CC3CCC(C3)C2)CC1
InChIInChI=1S/C27H38FN3O5.C23H33N3O3.C20H28N2/c1-18(2)36-26(33)31-20-5-6-21(31)16-22(15-20)29-10-8-27(9-11-29)17-30(25(32)35-13-12-34-3)24-7-4-19(28)14-23(24)27;1-17-4-5-21-20(14-17)23(16-26(21)18(2)27)8-12-24(13-9-23)15-19-6-10-25(11-7-19)22(28)29-3;1-2-4-19-18(3-1)20(14-21-19)7-9-22(10-8-20)17-12-15-5-6-16(11-15)13-17/h4,7,14,18,20-22H,5-6,8-13,15-17H2,1-3H3;4-5,14,19H,6-13,15-16H2,1-3H3;1-4,15-17,21H,5-14H2
InChIKeySYOLNZUPEUXFIC-UHFFFAOYSA-N
XLogP11.50
TPSA139.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.61
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433666
methyl 4-(1-acetyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)azepane-1-carboxylate
CID 59433877
propyl 4-(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433053
propan-2-yl (3R)-3-[(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]pyrrolidine-1-carboxylate
CID 59433236
1-[1'-(2-bicyclo[2.2.2]octanylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]ethanone
CID 59433070
but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433350
ethyl 4-[(1-acetyl-5-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433734
propan-2-yl 3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 70657741
methyl 5-fluoro-1'-[8-[(3R)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433733
ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433398
cyclobutyl 4-(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433761
molecular hydrogen;[(3S)-oxolan-3-yl] 5-fluoro-1'-(9-propan-2-yloxycarbonyl-9-azabicyclo[3.3.1]nonan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 157088200

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate (CID 160973563) is 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate is COC(=O)N1CCC(CN2CCC3(CC2)CN(C(C)=O)c2ccc(C)cc23)CC1.COCCOC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OC(C)C)CC2)c2cc(F)ccc21.c1ccc2c(c1)NCC21CCN(C2CC3CCC(C3)C2)CC1.
What is the InChIKey of 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The InChIKey is SYOLNZUPEUXFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O5.C23H33N3O3.C20H28N2/c1-18(2)36-26(33)31-20-5-6-21(31)16-22(15-20)29-10-8-27(9-11-29)17-30(25(32)35-13-12-34-3)24-7-4-19(28)14-23(24)27;1-17-4-5-21-20(14-17)23(16-26(21)18(2)27)8-12-24(13-9-23)15-19-6-10-25(11-7-19)22(28)29-3;1-2-4-19-18(3-1)20(14-21-19)7-9-22(10-8-20)17-12-15-5-6-16(11-15)13-17/h4,7,14,18,20-22H,5-6,8-13,15-17H2,1-3H3;4-5,14,19H,6-13,15-16H2,1-3H3;1-4,15-17,21H,5-14H2.
What are the key properties of 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate has a molecular weight of 1199.61 g/mol, XLogP of 11.50, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bicyclo[3.2.1]octanyl)spiro[1,2-dihydroindole-3,4'-piperidine];2-methoxyethyl 5-fluoro-1'-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methyl 4-[(1-acetyl-5-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 160973563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).