(3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine

C28H42N4O3 — CID 142197360

IUPAC(3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine
SMILESC=C(OC)/C(=C\CC)OC.CC(C)=CN(/C=C(\C)c1cc2cccnc2[nH]1)CCN1CCOCC1
InChIInChI=1S/C20H28N4O.C8H14O2/c1-16(2)14-24(8-7-23-9-11-25-12-10-23)15-17(3)19-13-18-5-4-6-21-20(18)22-19;1-5-6-8(10-4)7(2)9-3/h4-6,13-15H,7-12H2,1-3H3,(H,21,22);6H,2,5H2,1,3-4H3/b17-15+;8-6+
InChIKeyGVXNAPLHVOBDFO-VPCVOWNMSA-N
MW482.67 g/mol
LogP5.57
Rot. Bonds10

About (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine

(3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine (PubChem CID 142197360) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine
PubChem CID142197360
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name(3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine
SMILESC=C(OC)/C(=C\CC)OC.CC(C)=CN(/C=C(\C)c1cc2cccnc2[nH]1)CCN1CCOCC1
InChIInChI=1S/C20H28N4O.C8H14O2/c1-16(2)14-24(8-7-23-9-11-25-12-10-23)15-17(3)19-13-18-5-4-6-21-20(18)22-19;1-5-6-8(10-4)7(2)9-3/h4-6,13-15H,7-12H2,1-3H3,(H,21,22);6H,2,5H2,1,3-4H3/b17-15+;8-6+
InChIKeyGVXNAPLHVOBDFO-VPCVOWNMSA-N
XLogP5.57
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(2-methyl-8-morpholin-4-ylimidazo[1,2-a]pyrazin-3-yl)-N-propan-2-ylpyridin-2-amine
CID 67413560
4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]morpholine
CID 137634496
2-[4-[4-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 168269320
4-(1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-phenylpyrimidin-2-amine
CID 24860825
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-morpholin-4-yl-2-pyridinyl)methyl]pyrimidin-2-amine
CID 52912228
4-[5-(4-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 89914747
2-[[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethanol
CID 90412300
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 90413063
N-(2-methoxyethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56894873
2-[(E)-hex-2-enoxy]-N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]acetamide
CID 162662686
4-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 171513398
N-methyl-N-(oxan-4-ylmethyl)-6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513421

Frequently Asked Questions

What is the IUPAC name of (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine?
The IUPAC name of (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine (CID 142197360) is (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine.
What is the SMILES notation for (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine?
The canonical SMILES for (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine is C=C(OC)/C(=C\CC)OC.CC(C)=CN(/C=C(\C)c1cc2cccnc2[nH]1)CCN1CCOCC1.
What is the InChIKey of (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine?
The InChIKey is GVXNAPLHVOBDFO-VPCVOWNMSA-N. The full InChI is InChI=1S/C20H28N4O.C8H14O2/c1-16(2)14-24(8-7-23-9-11-25-12-10-23)15-17(3)19-13-18-5-4-6-21-20(18)22-19;1-5-6-8(10-4)7(2)9-3/h4-6,13-15H,7-12H2,1-3H3,(H,21,22);6H,2,5H2,1,3-4H3/b17-15+;8-6+.
What are the key properties of (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine?
(3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine has a molecular weight of 482.67 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3-dimethoxyhexa-1,3-diene;2-methyl-N-(2-morpholin-4-ylethyl)-N-[(E)-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)prop-1-enyl]prop-1-en-1-amine is sourced from PubChem (CID 142197360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).