N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine

C41H49N5 — CID 123676012

IUPACN-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine
SMILESC/C(=N\CC1CC2CC2N1)C1=CC=C(C2=C3CCC4(CCCC4)C3=C(c3ccc(C4=NC(C5CC6=CC6N5)NC4)cc3)CC2)CC1
InChIInChI=1S/C41H49N5/c1-24(42-22-31-18-29-19-35(29)44-31)25-4-6-26(7-5-25)32-12-13-33(39-34(32)14-17-41(39)15-2-3-16-41)27-8-10-28(11-9-27)38-23-43-40(46-38)37-21-30-20-36(30)45-37/h4,6,8-11,20,29,31,35-37,40,43-45H,2-3,5,7,12-19,21-23H2,1H3/b42-24+
InChIKeyPAUBQNHFVHUZPP-HAPYPFFUSA-N
MW611.88 g/mol
LogP7.13
Rot. Bonds7

About N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine

N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine (PubChem CID 123676012) has the molecular formula C41H49N5 and a molecular weight of 611.88 g/mol. Its IUPAC name is N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine.

Molecular Properties

Compound NameN-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine
PubChem CID123676012
Molecular FormulaC41H49N5
Molecular Weight611.88 g/mol
Exact Mass611.40
IUPAC NameN-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine
SMILESC/C(=N\CC1CC2CC2N1)C1=CC=C(C2=C3CCC4(CCCC4)C3=C(c3ccc(C4=NC(C5CC6=CC6N5)NC4)cc3)CC2)CC1
InChIInChI=1S/C41H49N5/c1-24(42-22-31-18-29-19-35(29)44-31)25-4-6-26(7-5-25)32-12-13-33(39-34(32)14-17-41(39)15-2-3-16-41)27-8-10-28(11-9-27)38-23-43-40(46-38)37-21-30-20-36(30)45-37/h4,6,8-11,20,29,31,35-37,40,43-45H,2-3,5,7,12-19,21-23H2,1H3/b42-24+
InChIKeyPAUBQNHFVHUZPP-HAPYPFFUSA-N
XLogP7.13
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.88
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine with MolForge

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Related Compounds

2-(4-methylpyrrolidin-2-yl)-4-[7-[4-[2-(4-methylpyrrolidin-2-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-2,5-dihydro-1H-imidazole
CID 123365227
2-pyrrolidin-2-yl-4-[7-[4-(2-pyrrolidin-2-yl-2,5-dihydro-1H-imidazol-4-yl)cyclohexyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-2,5-dihydro-1H-imidazole
CID 123749507

Frequently Asked Questions

What is the IUPAC name of N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine?
The IUPAC name of N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine (CID 123676012) is N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine.
What is the SMILES notation for N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine?
The canonical SMILES for N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine is C/C(=N\CC1CC2CC2N1)C1=CC=C(C2=C3CCC4(CCCC4)C3=C(c3ccc(C4=NC(C5CC6=CC6N5)NC4)cc3)CC2)CC1.
What is the InChIKey of N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine?
The InChIKey is PAUBQNHFVHUZPP-HAPYPFFUSA-N. The full InChI is InChI=1S/C41H49N5/c1-24(42-22-31-18-29-19-35(29)44-31)25-4-6-26(7-5-25)32-12-13-33(39-34(32)14-17-41(39)15-2-3-16-41)27-8-10-28(11-9-27)38-23-43-40(46-38)37-21-30-20-36(30)45-37/h4,6,8-11,20,29,31,35-37,40,43-45H,2-3,5,7,12-19,21-23H2,1H3/b42-24+.
What are the key properties of N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine?
N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine has a molecular weight of 611.88 g/mol, XLogP of 7.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azabicyclo[3.1.0]hexan-3-ylmethyl)-1-[4-[7-[4-[2-(2-azabicyclo[3.1.0]hex-5-en-3-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3,5,6-tetrahydroindene-1,1'-cyclopentane]-4-yl]cyclohexa-1,3-dien-1-yl]ethanimine is sourced from PubChem (CID 123676012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).