2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile

C22H23N3O4 — CID 10091963

IUPAC2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)cc(O)c2C1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C22H23N3O4/c23-13-17-20(21-18(27)11-15(26)12-19(21)29-22(17)24)14-3-5-16(6-4-14)28-10-9-25-7-1-2-8-25/h3-6,11-12,20,26-27H,1-2,7-10,24H2
InChIKeyWPNNPJBXNXSEMG-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.79
Rot. Bonds5

About 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile

2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile (PubChem CID 10091963) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile
PubChem CID10091963
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)cc(O)c2C1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C22H23N3O4/c23-13-17-20(21-18(27)11-15(26)12-19(21)29-22(17)24)14-3-5-16(6-4-14)28-10-9-25-7-1-2-8-25/h3-6,11-12,20,26-27H,1-2,7-10,24H2
InChIKeyWPNNPJBXNXSEMG-UHFFFAOYSA-N
XLogP2.79
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19129416
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 86757590
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
(2S)-2-amino-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 66515465
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile (CID 10091963) is 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)cc(O)c2C1c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile?
The InChIKey is WPNNPJBXNXSEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-13-17-20(21-18(27)11-15(26)12-19(21)29-22(17)24)14-3-5-16(6-4-14)28-10-9-25-7-1-2-8-25/h3-6,11-12,20,26-27H,1-2,7-10,24H2.
What are the key properties of 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile?
2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile has a molecular weight of 393.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,7-dihydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4H-chromene-3-carbonitrile is sourced from PubChem (CID 10091963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).