(3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene

C34H47N5O3 — CID 145491900

IUPAC(3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene
SMILESC=C.COc1ccccc1-c1c[nH]c2ncc(/C(C)=C/C(=C(/O)CC(=O)N3CCN(CCN(C)C)CC3)C(C)C)cc12
InChIInChI=1S/C32H43N5O3.C2H4/c1-22(2)26(29(38)19-31(39)37-15-13-36(14-16-37)12-11-35(4)5)17-23(3)24-18-27-28(21-34-32(27)33-20-24)25-9-7-8-10-30(25)40-6;1-2/h7-10,17-18,20-22,38H,11-16,19H2,1-6H3,(H,33,34);1-2H2/b23-17+,29-26-;
InChIKeyNKDIMPRYAAJQED-RYNKSLPMSA-N
MW573.78 g/mol
LogP6.01
Rot. Bonds10

About (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene

(3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene (PubChem CID 145491900) has the molecular formula C34H47N5O3 and a molecular weight of 573.78 g/mol. Its IUPAC name is (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene.

Molecular Properties

Compound Name(3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene
PubChem CID145491900
Molecular FormulaC34H47N5O3
Molecular Weight573.78 g/mol
Exact Mass573.37
IUPAC Name(3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene
SMILESC=C.COc1ccccc1-c1c[nH]c2ncc(/C(C)=C/C(=C(/O)CC(=O)N3CCN(CCN(C)C)CC3)C(C)C)cc12
InChIInChI=1S/C32H43N5O3.C2H4/c1-22(2)26(29(38)19-31(39)37-15-13-36(14-16-37)12-11-35(4)5)17-23(3)24-18-27-28(21-34-32(27)33-20-24)25-9-7-8-10-30(25)40-6;1-2/h7-10,17-18,20-22,38H,11-16,19H2,1-6H3,(H,33,34);1-2H2/b23-17+,29-26-;
InChIKeyNKDIMPRYAAJQED-RYNKSLPMSA-N
XLogP6.01
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene?
The IUPAC name of (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene (CID 145491900) is (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene.
What is the SMILES notation for (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene?
The canonical SMILES for (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene is C=C.COc1ccccc1-c1c[nH]c2ncc(/C(C)=C/C(=C(/O)CC(=O)N3CCN(CCN(C)C)CC3)C(C)C)cc12.
What is the InChIKey of (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene?
The InChIKey is NKDIMPRYAAJQED-RYNKSLPMSA-N. The full InChI is InChI=1S/C32H43N5O3.C2H4/c1-22(2)26(29(38)19-31(39)37-15-13-36(14-16-37)12-11-35(4)5)17-23(3)24-18-27-28(21-34-32(27)33-20-24)25-9-7-8-10-30(25)40-6;1-2/h7-10,17-18,20-22,38H,11-16,19H2,1-6H3,(H,33,34);1-2H2/b23-17+,29-26-;.
What are the key properties of (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene?
(3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene has a molecular weight of 573.78 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-hydroxy-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-propan-2-ylhepta-3,5-dien-1-one;ethene is sourced from PubChem (CID 145491900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).