(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione

C32H44N2O10 — CID 70482526

IUPAC(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(N)(CCCN)C(=O)/C=C/c2ccc(OCOC(C)OC)c(OC)c2)ccc1OCOC(C)OC
InChIInChI=1S/C32H44N2O10/c1-22(37-3)41-20-43-26-12-8-24(18-28(26)39-5)10-14-30(35)32(34,16-7-17-33)31(36)15-11-25-9-13-27(29(19-25)40-6)44-21-42-23(2)38-4/h8-15,18-19,22-23H,7,16-17,20-21,33-34H2,1-6H3/b14-10+,15-11+
InChIKeyZEFBTWHIJWWZEM-WFYKWJGLSA-N
MW616.71 g/mol
LogP3.70
Rot. Bonds21

About (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 70482526) has the molecular formula C32H44N2O10 and a molecular weight of 616.71 g/mol. Its IUPAC name is (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID70482526
Molecular FormulaC32H44N2O10
Molecular Weight616.71 g/mol
Exact Mass616.30
IUPAC Name(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(N)(CCCN)C(=O)/C=C/c2ccc(OCOC(C)OC)c(OC)c2)ccc1OCOC(C)OC
InChIInChI=1S/C32H44N2O10/c1-22(37-3)41-20-43-26-12-8-24(18-28(26)39-5)10-14-30(35)32(34,16-7-17-33)31(36)15-11-25-9-13-27(29(19-25)40-6)44-21-42-23(2)38-4/h8-15,18-19,22-23H,7,16-17,20-21,33-34H2,1-6H3/b14-10+,15-11+
InChIKeyZEFBTWHIJWWZEM-WFYKWJGLSA-N
XLogP3.70
TPSA160.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 67778495
(1E,6E)-1,7-bis[4-(3-chloropropoxy)-3-methoxyphenyl]-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 71763080
(1E,6E)-1-[3,4-bis(2-aminoethoxy)phenyl]-7-(4-ethoxy-3-methoxyphenyl)-4-methylhepta-1,6-diene-3,5-dione
CID 126635810
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enamide
CID 70430825
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 78770033
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 70482526) is (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)C(N)(CCCN)C(=O)/C=C/c2ccc(OCOC(C)OC)c(OC)c2)ccc1OCOC(C)OC.
What is the InChIKey of (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is ZEFBTWHIJWWZEM-WFYKWJGLSA-N. The full InChI is InChI=1S/C32H44N2O10/c1-22(37-3)41-20-43-26-12-8-24(18-28(26)39-5)10-14-30(35)32(34,16-7-17-33)31(36)15-11-25-9-13-27(29(19-25)40-6)44-21-42-23(2)38-4/h8-15,18-19,22-23H,7,16-17,20-21,33-34H2,1-6H3/b14-10+,15-11+.
What are the key properties of (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 616.71 g/mol, XLogP of 3.70, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 70482526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).