2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C25H31N3O5 — CID 5195707

IUPAC2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCCN1CCOCC1
InChIInChI=1S/C25H31N3O5/c1-25(2)13-18(29)23-21(14-25)33-24(27)17(15-26)22(23)16-4-5-19(20(12-16)30-3)32-11-8-28-6-9-31-10-7-28/h4-5,12,22H,6-11,13-14,27H2,1-3H3
InChIKeyZSEDDQHSJGYDAH-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.86
Rot. Bonds6

About 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 5195707) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID5195707
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCCN1CCOCC1
InChIInChI=1S/C25H31N3O5/c1-25(2)13-18(29)23-21(14-25)33-24(27)17(15-26)22(23)16-4-5-19(20(12-16)30-3)32-11-8-28-6-9-31-10-7-28/h4-5,12,22H,6-11,13-14,27H2,1-3H3
InChIKeyZSEDDQHSJGYDAH-UHFFFAOYSA-N
XLogP2.86
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 5195707) is 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCCN1CCOCC1.
What is the InChIKey of 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is ZSEDDQHSJGYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2)13-18(29)23-21(14-25)33-24(27)17(15-26)22(23)16-4-5-19(20(12-16)30-3)32-11-8-28-6-9-31-10-7-28/h4-5,12,22H,6-11,13-14,27H2,1-3H3.
What are the key properties of 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 453.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 5195707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).