bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline

C50H70N4O6 — CID 155715896

IUPACbis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline
SMILESCC(C)(C)OC(=O)N1CCCC1C=O.CC(C)(C)OC(=O)N1CCCC1C=O.CNc1cccc(-c2c3c(c(-c4cccc(NC)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1
InChIInChI=1S/C30H36N2.2C10H17NO3/c1-29(2)15-13-23-26(20-10-8-12-22(18-20)32-6)28-24(14-16-30(28,3)4)25(27(23)29)19-9-7-11-21(17-19)31-5;2*1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-12,17-18,31-32H,13-16H2,1-6H3;2*7-8H,4-6H2,1-3H3
InChIKeyDYGPAEOBMALRCJ-UHFFFAOYSA-N
MW823.13 g/mol
LogP10.72
Rot. Bonds6

About bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline

bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline (PubChem CID 155715896) has the molecular formula C50H70N4O6 and a molecular weight of 823.13 g/mol. Its IUPAC name is bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline.

Molecular Properties

Compound Namebis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline
PubChem CID155715896
Molecular FormulaC50H70N4O6
Molecular Weight823.13 g/mol
Exact Mass822.53
IUPAC Namebis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline
SMILESCC(C)(C)OC(=O)N1CCCC1C=O.CC(C)(C)OC(=O)N1CCCC1C=O.CNc1cccc(-c2c3c(c(-c4cccc(NC)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1
InChIInChI=1S/C30H36N2.2C10H17NO3/c1-29(2)15-13-23-26(20-10-8-12-22(18-20)32-6)28-24(14-16-30(28,3)4)25(27(23)29)19-9-7-11-21(17-19)31-5;2*1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-12,17-18,31-32H,13-16H2,1-6H3;2*7-8H,4-6H2,1-3H3
InChIKeyDYGPAEOBMALRCJ-UHFFFAOYSA-N
XLogP10.72
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.13
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline with MolForge

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Related Compounds

tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
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(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl 2-[[3-(7-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 123487213
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
CID 143313824
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
CID 106636223
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline?
The IUPAC name of bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline (CID 155715896) is bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline.
What is the SMILES notation for bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline?
The canonical SMILES for bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline is CC(C)(C)OC(=O)N1CCCC1C=O.CC(C)(C)OC(=O)N1CCCC1C=O.CNc1cccc(-c2c3c(c(-c4cccc(NC)c4)c4c2C(C)(C)CC4)C(C)(C)CC3)c1.
What is the InChIKey of bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline?
The InChIKey is DYGPAEOBMALRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2.2C10H17NO3/c1-29(2)15-13-23-26(20-10-8-12-22(18-20)32-6)28-24(14-16-30(28,3)4)25(27(23)29)19-9-7-11-21(17-19)31-5;2*1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-12,17-18,31-32H,13-16H2,1-6H3;2*7-8H,4-6H2,1-3H3.
What are the key properties of bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline?
bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline has a molecular weight of 823.13 g/mol, XLogP of 10.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 2-formylpyrrolidine-1-carboxylate);N-methyl-3-[3,3,7,7-tetramethyl-8-[3-(methylamino)phenyl]-1,2,5,6-tetrahydro-s-indacen-4-yl]aniline is sourced from PubChem (CID 155715896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).