N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide

C44H57N5O7 — CID 143515777

About N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide

N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide (PubChem CID 143515777) has the molecular formula C44H57N5O7 and a molecular weight of 767.97 g/mol. Its IUPAC name is N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide
• PubChem CID: 143515777
• Molecular Formula: C44H57N5O7
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.43
• IUPAC Name: N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide
• SMILES: C/C=C(/C)CC(/C=N/c1ccc(OC)c(OCc2cc(COc3cc(/N=C/C4C/C(=C\C)CN4C=O)c(C)cc3OC)cc(OCCCN)c2)c1)N(C)C(C)=O
• InChI: InChI=1S/C44H57N5O7/c1-9-30(3)16-37(48(6)32(5)51)24-46-36-12-13-41(52-7)43(22-36)55-27-34-18-35(21-39(20-34)54-15-11-14-45)28-56-44-23-40(31(4)17-42(44)53-8)47-25-38-19-33(10-2)26-49(38)29-50/h9-10,12-13,17-18,20-25,29,37-38H,11,14-16,19,26-28,45H2,1-8H3/b30-9-,33-10+,46-24+,47-25+
• InChIKey: OBEUVZJGQICWHM-IQVADNRCSA-N
• XLogP: 7.68
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide?

The IUPAC name of N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide (CID 143515777) is N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide.

What is the SMILES notation for N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide?

The canonical SMILES for N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide is C/C=C(/C)CC(/C=N/c1ccc(OC)c(OCc2cc(COc3cc(/N=C/C4C/C(=C\C)CN4C=O)c(C)cc3OC)cc(OCCCN)c2)c1)N(C)C(C)=O.

What is the InChIKey of N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide?

The InChIKey is OBEUVZJGQICWHM-IQVADNRCSA-N. The full InChI is InChI=1S/C44H57N5O7/c1-9-30(3)16-37(48(6)32(5)51)24-46-36-12-13-41(52-7)43(22-36)55-27-34-18-35(21-39(20-34)54-15-11-14-45)28-56-44-23-40(31(4)17-42(44)53-8)47-25-38-19-33(10-2)26-49(38)29-50/h9-10,12-13,17-18,20-25,29,37-38H,11,14-16,19,26-28,45H2,1-8H3/b30-9-,33-10+,46-24+,47-25+.

What are the key properties of N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide?

N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide has a molecular weight of 767.97 g/mol, XLogP of 7.68, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[3-[[3-(3-aminopropoxy)-5-[[5-[[(4E)-4-ethylidene-1-formylpyrrolidin-2-yl]methylideneamino]-2-methoxy-4-methylphenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]imino-4-methylhex-4-en-2-yl]-N-methylacetamide is sourced from PubChem (CID 143515777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).