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

C43H52N6 — CID 144634318

IUPAC2-(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
SMILESC=Nc1ccc(-c2ccc(-c3ccc(C4CN=C(C5CCCN5)N4)c4c3CC3(CCCC3)C4)c3c2C2CCC3C2)cc1NCC1CCCN1
InChIInChI=1S/C43H52N6/c1-44-36-15-10-26(21-38(36)47-24-29-6-4-18-45-29)30-11-14-33(41-28-9-8-27(20-28)40(30)41)31-12-13-32(35-23-43(22-34(31)35)16-2-3-17-43)39-25-48-42(49-39)37-7-5-19-46-37/h10-15,21,27-29,37,39,45-47H,1-9,16-20,22-25H2,(H,48,49)
InChIKeyGGIILJWHDRFSNQ-UHFFFAOYSA-N
MW652.93 g/mol
LogP8.34
Rot. Bonds8

About 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

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 (PubChem CID 144634318) has the molecular formula C43H52N6 and a molecular weight of 652.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID144634318
Molecular FormulaC43H52N6
Molecular Weight652.93 g/mol
Exact Mass652.43
IUPAC Name2-(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
SMILESC=Nc1ccc(-c2ccc(-c3ccc(C4CN=C(C5CCCN5)N4)c4c3CC3(CCCC3)C4)c3c2C2CCC3C2)cc1NCC1CCCN1
InChIInChI=1S/C43H52N6/c1-44-36-15-10-26(21-38(36)47-24-29-6-4-18-45-29)30-11-14-33(41-28-9-8-27(20-28)40(30)41)31-12-13-32(35-23-43(22-34(31)35)16-2-3-17-43)39-25-48-42(49-39)37-7-5-19-46-37/h10-15,21,27-29,37,39,45-47H,1-9,16-20,22-25H2,(H,48,49)
InChIKeyGGIILJWHDRFSNQ-UHFFFAOYSA-N
XLogP8.34
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1ccc(-c2ccc(-c3ccc(C4CN=C(C5CCCN5)N4)c4c3CC3(CCCC3)C4)c3c2C2CCC3C2)cc1NCC1CCCN1.
What is the InChIKey of 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?
The InChIKey is GGIILJWHDRFSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6/c1-44-36-15-10-26(21-38(36)47-24-29-6-4-18-45-29)30-11-14-33(41-28-9-8-27(20-28)40(30)41)31-12-13-32(35-23-43(22-34(31)35)16-2-3-17-43)39-25-48-42(49-39)37-7-5-19-46-37/h10-15,21,27-29,37,39,45-47H,1-9,16-20,22-25H2,(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 652.93 g/mol, XLogP of 8.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144634318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).