2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline

C40H50N6 — CID 144594043

IUPAC2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline
SMILESC=Nc1ccc(-c2ccc(-c3ccc(C4CN=C(C5CC(C)CN5)N4)cc3)c3c2CCC32CCCC2)cc1NCC1CC(C)CN1
InChIInChI=1S/C40H50N6/c1-25-18-30(42-21-25)23-44-35-20-29(10-13-34(35)41-3)31-11-12-32(38-33(31)14-17-40(38)15-4-5-16-40)27-6-8-28(9-7-27)37-24-45-39(46-37)36-19-26(2)22-43-36/h6-13,20,25-26,30,36-37,42-44H,3-5,14-19,21-24H2,1-2H3,(H,45,46)
InChIKeyWJLNYZUJNLRYEI-UHFFFAOYSA-N
MW614.88 g/mol
LogP7.56
Rot. Bonds8

About 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline

2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 144594043) has the molecular formula C40H50N6 and a molecular weight of 614.88 g/mol. Its IUPAC name is 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID144594043
Molecular FormulaC40H50N6
Molecular Weight614.88 g/mol
Exact Mass614.41
IUPAC Name2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline
SMILESC=Nc1ccc(-c2ccc(-c3ccc(C4CN=C(C5CC(C)CN5)N4)cc3)c3c2CCC32CCCC2)cc1NCC1CC(C)CN1
InChIInChI=1S/C40H50N6/c1-25-18-30(42-21-25)23-44-35-20-29(10-13-34(35)41-3)31-11-12-32(38-33(31)14-17-40(38)15-4-5-16-40)27-6-8-28(9-7-27)37-24-45-39(46-37)36-19-26(2)22-43-36/h6-13,20,25-26,30,36-37,42-44H,3-5,14-19,21-24H2,1-2H3,(H,45,46)
InChIKeyWJLNYZUJNLRYEI-UHFFFAOYSA-N
XLogP7.56
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline with MolForge

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Related Compounds

5-Azaspiro[2.4]heptane, 6-[5-[7-[2-(1R,3S,4S)-2-azabicyclo[2.2.1]hept-3-yl-1H-benzimidazol-6-yl]-9,9-difluoro-9H-fluoren-2-yl]-1H-imidazol-2-yl]-, hydrochloride (1:4), (6S)-
CID 177841948
2-(methylideneamino)-5-[6-[7-(2-pyrrolidin-2-yl-4,5-dihydro-1H-imidazol-5-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-N-(pyrrolidin-2-ylmethyl)aniline
CID 144634318
2,4,4-trimethyl-7-[7-[(2E,4E)-5-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)penta-2,4-dien-2-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-quinazoline
CID 145019517
5-[7-(7-imidazolidin-4-yl-2,3-dihydro-1H-inden-4-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-N-[[1-[2-(methylamino)ethyl]pyrrolidin-2-yl]methyl]-2-(methylideneamino)aniline
CID 144593947
2-[(4S)-4-methylpyrrolidin-2-yl]-5-[7-[4-[2-[(4S)-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indole
CID 159346950

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline (CID 144594043) is 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline is C=Nc1ccc(-c2ccc(-c3ccc(C4CN=C(C5CC(C)CN5)N4)cc3)c3c2CCC32CCCC2)cc1NCC1CC(C)CN1.
What is the InChIKey of 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is WJLNYZUJNLRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6/c1-25-18-30(42-21-25)23-44-35-20-29(10-13-34(35)41-3)31-11-12-32(38-33(31)14-17-40(38)15-4-5-16-40)27-6-8-28(9-7-27)37-24-45-39(46-37)36-19-26(2)22-43-36/h6-13,20,25-26,30,36-37,42-44H,3-5,14-19,21-24H2,1-2H3,(H,45,46).
What are the key properties of 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline?
2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 614.88 g/mol, XLogP of 7.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)-5-[7-[4-[2-(4-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-N-[(4-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 144594043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).