1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one

C32H36N4O4 — CID 58310738

IUPAC1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1COc2ccc(C(=O)CCCC3=CN=CC3)cc2C1
InChIInChI=1S/C32H36N4O4/c1-36(2)12-13-39-32-17-23(28-19-34-35-20-28)6-7-25(32)16-30(38)27-15-26-14-24(8-9-31(26)40-21-27)29(37)5-3-4-22-10-11-33-18-22/h6-9,11,14,17-20,27H,3-5,10,12-13,15-16,21H2,1-2H3,(H,34,35)
InChIKeyAQTJEHOMNKGORO-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.09
Rot. Bonds13

About 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one

1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one (PubChem CID 58310738) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one
PubChem CID58310738
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one
SMILESCN(C)CCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1COc2ccc(C(=O)CCCC3=CN=CC3)cc2C1
InChIInChI=1S/C32H36N4O4/c1-36(2)12-13-39-32-17-23(28-19-34-35-20-28)6-7-25(32)16-30(38)27-15-26-14-24(8-9-31(26)40-21-27)29(37)5-3-4-22-10-11-33-18-22/h6-9,11,14,17-20,27H,3-5,10,12-13,15-16,21H2,1-2H3,(H,34,35)
InChIKeyAQTJEHOMNKGORO-UHFFFAOYSA-N
XLogP5.09
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one?
The IUPAC name of 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one (CID 58310738) is 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one.
What is the SMILES notation for 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one?
The canonical SMILES for 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one is CN(C)CCOc1cc(-c2cn[nH]c2)ccc1CC(=O)C1COc2ccc(C(=O)CCCC3=CN=CC3)cc2C1.
What is the InChIKey of 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one?
The InChIKey is AQTJEHOMNKGORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-36(2)12-13-39-32-17-23(28-19-34-35-20-28)6-7-25(32)16-30(38)27-15-26-14-24(8-9-31(26)40-21-27)29(37)5-3-4-22-10-11-33-18-22/h6-9,11,14,17-20,27H,3-5,10,12-13,15-16,21H2,1-2H3,(H,34,35).
What are the key properties of 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one?
1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one has a molecular weight of 540.66 g/mol, XLogP of 5.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]acetyl]-3,4-dihydro-2H-chromen-6-yl]-4-(3H-pyrrol-4-yl)butan-1-one is sourced from PubChem (CID 58310738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).