2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide

C28H36N6O4 — CID 67237890

IUPAC2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(C(N)=O)C(c1ccc(-c3cn[nH]c3)cc1OCCN(C)C)O2
InChIInChI=1S/C28H36N6O4/c1-33(2)10-9-30-28(36)19-6-8-24-20(13-19)14-23(27(29)35)26(38-24)22-7-5-18(21-16-31-32-17-21)15-25(22)37-12-11-34(3)4/h5-8,13,15-17,23,26H,9-12,14H2,1-4H3,(H2,29,35)(H,30,36)(H,31,32)
InChIKeyCPCLBVADZPDBMY-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.09
Rot. Bonds11

About 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide

2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide (PubChem CID 67237890) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide
PubChem CID67237890
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(C(N)=O)C(c1ccc(-c3cn[nH]c3)cc1OCCN(C)C)O2
InChIInChI=1S/C28H36N6O4/c1-33(2)10-9-30-28(36)19-6-8-24-20(13-19)14-23(27(29)35)26(38-24)22-7-5-18(21-16-31-32-17-21)15-25(22)37-12-11-34(3)4/h5-8,13,15-17,23,26H,9-12,14H2,1-4H3,(H2,29,35)(H,30,36)(H,31,32)
InChIKeyCPCLBVADZPDBMY-UHFFFAOYSA-N
XLogP2.09
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
The IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide (CID 67237890) is 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide is CN(C)CCNC(=O)c1ccc2c(c1)CC(C(N)=O)C(c1ccc(-c3cn[nH]c3)cc1OCCN(C)C)O2.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
The InChIKey is CPCLBVADZPDBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-33(2)10-9-30-28(36)19-6-8-24-20(13-19)14-23(27(29)35)26(38-24)22-7-5-18(21-16-31-32-17-21)15-25(22)37-12-11-34(3)4/h5-8,13,15-17,23,26H,9-12,14H2,1-4H3,(H2,29,35)(H,30,36)(H,31,32).
What are the key properties of 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide is sourced from PubChem (CID 67237890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).