3-N-[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 67237891

IUPAC3-N-[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(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIInChI=1S/C28H36N6O4/c1-33(2)10-9-29-27(35)20-6-8-25-21(13-20)14-22(18-38-25)28(36)32-24-7-5-19(23-16-30-31-17-23)15-26(24)37-12-11-34(3)4/h5-8,13,15-17,22H,9-12,14,18H2,1-4H3,(H,29,35)(H,30,31)(H,32,36)
InChIKeyPIITYBRVHLNFLO-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.50
Rot. Bonds11

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

3-N-[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 67237891) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-N-[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 Name3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide
PubChem CID67237891
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name3-N-[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(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIInChI=1S/C28H36N6O4/c1-33(2)10-9-29-27(35)20-6-8-25-21(13-20)14-22(18-38-25)28(36)32-24-7-5-19(23-16-30-31-17-23)15-26(24)37-12-11-34(3)4/h5-8,13,15-17,22H,9-12,14,18H2,1-4H3,(H,29,35)(H,30,31)(H,32,36)
InChIKeyPIITYBRVHLNFLO-UHFFFAOYSA-N
XLogP2.50
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[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 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide (CID 67237891) is 3-N-[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 3-N-[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 3-N-[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(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2.
What is the InChIKey of 3-N-[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 PIITYBRVHLNFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-33(2)10-9-29-27(35)20-6-8-25-21(13-20)14-22(18-38-25)28(36)32-24-7-5-19(23-16-30-31-17-23)15-26(24)37-12-11-34(3)4/h5-8,13,15-17,22H,9-12,14,18H2,1-4H3,(H,29,35)(H,30,31)(H,32,36).
What are the key properties of 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
3-N-[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 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[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 67237891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).