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

C40H63N5O3 — CID 168933071

IUPAC3-[[[(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
SMILESC=CC(=C1/OCC/C1=C(/C)NCc1cccc(C(=O)NC2CC3(CCN(CCOC)CC3)C2)c1)/C(C)=C/C=N\C(=C)N.CCC.CCC
InChIInChI=1S/C34H47N5O3.2C3H8/c1-6-30(24(2)10-14-36-26(4)35)32-31(11-18-42-32)25(3)37-23-27-8-7-9-28(20-27)33(40)38-29-21-34(22-29)12-15-39(16-13-34)17-19-41-5;2*1-3-2/h6-10,14,20,29,37H,1,4,11-13,15-19,21-23,35H2,2-3,5H3,(H,38,40);2*3H2,1-2H3/b24-10+,31-25+,32-30-,36-14-;;
InChIKeyVKSJIQXKDNDXAA-RCCALLNESA-N
MW661.98 g/mol
LogP7.81
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane

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 (PubChem CID 168933071) has the molecular formula C40H63N5O3 and a molecular weight of 661.98 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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane.

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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane
PubChem CID168933071
Molecular FormulaC40H63N5O3
Molecular Weight661.98 g/mol
Exact Mass661.49
IUPAC Name3-[[[(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
SMILESC=CC(=C1/OCC/C1=C(/C)NCc1cccc(C(=O)NC2CC3(CCN(CCOC)CC3)C2)c1)/C(C)=C/C=N\C(=C)N.CCC.CCC
InChIInChI=1S/C34H47N5O3.2C3H8/c1-6-30(24(2)10-14-36-26(4)35)32-31(11-18-42-32)25(3)37-23-27-8-7-9-28(20-27)33(40)38-29-21-34(22-29)12-15-39(16-13-34)17-19-41-5;2*1-3-2/h6-10,14,20,29,37H,1,4,11-13,15-19,21-23,35H2,2-3,5H3,(H,38,40);2*3H2,1-2H3/b24-10+,31-25+,32-30-,36-14-;;
InChIKeyVKSJIQXKDNDXAA-RCCALLNESA-N
XLogP7.81
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.98
LogP ≤ 57.81
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane 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]-5-fluoro-N-[3-(2-methoxyethyl)-3-azaspiro[5.5]undecan-9-yl]benzamide
CID 168933050
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
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
3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide
CID 164525763
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 71784695
3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide
CID 174013907
3-(methoxymethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 51218992
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate
CID 170612763
N-[7-[2-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-3-methylpyrrolidin-3-yl]ethyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 175912021
2-[4-[3-(acetamidomethyl)benzoyl]piperazin-1-yl]ethyl 2-methoxyacetate
CID 145404679
2-[3-[(2-hydroxyspiro[3.3]heptan-6-yl)carbamoyl]phenyl]acetic acid
CID 166284878

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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane?
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane (CID 168933071) is 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.
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane?
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane is C=CC(=C1/OCC/C1=C(/C)NCc1cccc(C(=O)NC2CC3(CCN(CCOC)CC3)C2)c1)/C(C)=C/C=N\C(=C)N.CCC.CCC.
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane?
The InChIKey is VKSJIQXKDNDXAA-RCCALLNESA-N. The full InChI is InChI=1S/C34H47N5O3.2C3H8/c1-6-30(24(2)10-14-36-26(4)35)32-31(11-18-42-32)25(3)37-23-27-8-7-9-28(20-27)33(40)38-29-21-34(22-29)12-15-39(16-13-34)17-19-41-5;2*1-3-2/h6-10,14,20,29,37H,1,4,11-13,15-19,21-23,35H2,2-3,5H3,(H,38,40);2*3H2,1-2H3/b24-10+,31-25+,32-30-,36-14-;;.
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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane?
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 has a molecular weight of 661.98 g/mol, XLogP of 7.81, 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]-N-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide;propane is sourced from PubChem (CID 168933071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).