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

C40H52N6 — CID 144593947

IUPAC5-[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
SMILESC=Nc1ccc(-c2ccc(-c3ccc(C4CNCN4)c4c3CCC4)c3c2C2(CCCC2)CC3)cc1NCC1CCCN1CCNC
InChIInChI=1S/C40H52N6/c1-41-20-22-46-21-6-7-28(46)24-44-37-23-27(10-15-36(37)42-2)29-11-12-33(35-16-19-40(39(29)35)17-3-4-18-40)32-13-14-34(38-25-43-26-45-38)31-9-5-8-30(31)32/h10-15,23,28,38,41,43-45H,2-9,16-22,24-26H2,1H3
InChIKeyCBCQGZBGPOQRMM-UHFFFAOYSA-N
MW616.90 g/mol
LogP6.89
Rot. Bonds10

About 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

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 (PubChem CID 144593947) has the molecular formula C40H52N6 and a molecular weight of 616.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID144593947
Molecular FormulaC40H52N6
Molecular Weight616.90 g/mol
Exact Mass616.43
IUPAC Name5-[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
SMILESC=Nc1ccc(-c2ccc(-c3ccc(C4CNCN4)c4c3CCC4)c3c2C2(CCCC2)CC3)cc1NCC1CCCN1CCNC
InChIInChI=1S/C40H52N6/c1-41-20-22-46-21-6-7-28(46)24-44-37-23-27(10-15-36(37)42-2)29-11-12-33(35-16-19-40(39(29)35)17-3-4-18-40)32-13-14-34(38-25-43-26-45-38)31-9-5-8-30(31)32/h10-15,23,28,38,41,43-45H,2-9,16-22,24-26H2,1H3
InChIKeyCBCQGZBGPOQRMM-UHFFFAOYSA-N
XLogP6.89
TPSA63.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.90
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1ccc(-c2ccc(-c3ccc(C4CNCN4)c4c3CCC4)c3c2C2(CCCC2)CC3)cc1NCC1CCCN1CCNC.
What is the InChIKey of 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?
The InChIKey is CBCQGZBGPOQRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6/c1-41-20-22-46-21-6-7-28(46)24-44-37-23-27(10-15-36(37)42-2)29-11-12-33(35-16-19-40(39(29)35)17-3-4-18-40)32-13-14-34(38-25-43-26-45-38)31-9-5-8-30(31)32/h10-15,23,28,38,41,43-45H,2-9,16-22,24-26H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 616.90 g/mol, XLogP of 6.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144593947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).