3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide

C36H50FN5O3 — CID 168933050

IUPAC3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide
SMILESC=CC(=C1/OCC/C1=C(/C)NCc1cc(F)cc(C(=O)NC2CCC3(CC2)CCN(CCOC)CC3)c1)/C(C)=C/C=N\C(=C)N
InChIInChI=1S/C36H50FN5O3/c1-6-32(25(2)9-15-39-27(4)38)34-33(10-19-45-34)26(3)40-24-28-21-29(23-30(37)22-28)35(43)41-31-7-11-36(12-8-31)13-16-42(17-14-36)18-20-44-5/h6,9,15,21-23,31,40H,1,4,7-8,10-14,16-20,24,38H2,2-3,5H3,(H,41,43)/b25-9+,33-26+,34-32-,39-15-
InChIKeyVNMYELHUNGATKZ-HWJRIDOGSA-N
MW619.83 g/mol
LogP5.90
Rot. Bonds12

About 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide

3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide (PubChem CID 168933050) has the molecular formula C36H50FN5O3 and a molecular weight of 619.83 g/mol. Its IUPAC name is 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide.

Molecular Properties

Compound Name3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide
PubChem CID168933050
Molecular FormulaC36H50FN5O3
Molecular Weight619.83 g/mol
Exact Mass619.39
IUPAC Name3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide
SMILESC=CC(=C1/OCC/C1=C(/C)NCc1cc(F)cc(C(=O)NC2CCC3(CC2)CCN(CCOC)CC3)c1)/C(C)=C/C=N\C(=C)N
InChIInChI=1S/C36H50FN5O3/c1-6-32(25(2)9-15-39-27(4)38)34-33(10-19-45-34)26(3)40-24-28-21-29(23-30(37)22-28)35(43)41-31-7-11-36(12-8-31)13-16-42(17-14-36)18-20-44-5/h6,9,15,21-23,31,40H,1,4,7-8,10-14,16-20,24,38H2,2-3,5H3,(H,41,43)/b25-9+,33-26+,34-32-,39-15-
InChIKeyVNMYELHUNGATKZ-HWJRIDOGSA-N
XLogP5.90
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide with MolForge

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Related Compounds

3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane
CID 168933071
3-[[[7-[(E,4Z)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]benzamide
CID 168933048
N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide
CID 168933096
4-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 34797820
N-[(5S,9S)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]furan-2-carboxamide
CID 124780748
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 71784695
N-[[3-[(Z)-1-amino-2-(methylamino)ethenyl]-5-fluorophenyl]methyl]-4-[(3S)-3-cyclopropyl-3-methyl-2-oxopyrrolidin-1-yl]-1,2-dihydropyridine-2-carboxamide
CID 139332932
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 47091818
2-amino-N-[1-(2-methoxyethyl)piperidin-4-yl]-3-phenylpropanamide
CID 119861342
2-(aminomethyl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119861365
4-azido-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 169325707
4-amino-5-bromo-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide;butanedioic acid
CID 171381207

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
The IUPAC name of 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide (CID 168933050) is 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide.
What is the SMILES notation for 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
The canonical SMILES for 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide is C=CC(=C1/OCC/C1=C(/C)NCc1cc(F)cc(C(=O)NC2CCC3(CC2)CCN(CCOC)CC3)c1)/C(C)=C/C=N\C(=C)N.
What is the InChIKey of 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
The InChIKey is VNMYELHUNGATKZ-HWJRIDOGSA-N. The full InChI is InChI=1S/C36H50FN5O3/c1-6-32(25(2)9-15-39-27(4)38)34-33(10-19-45-34)26(3)40-24-28-21-29(23-30(37)22-28)35(43)41-31-7-11-36(12-8-31)13-16-42(17-14-36)18-20-44-5/h6,9,15,21-23,31,40H,1,4,7-8,10-14,16-20,24,38H2,2-3,5H3,(H,41,43)/b25-9+,33-26+,34-32-,39-15-.
What are the key properties of 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide?
3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide has a molecular weight of 619.83 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1E)-1-[(2Z)-2-[(4E,6Z)-6-(1-aminoethenylimino)-4-methylhexa-1,4-dien-3-ylidene]oxolan-3-ylidene]ethyl]amino]methyl]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide is sourced from PubChem (CID 168933050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).