2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

C25H22N2O6 — CID 170838445

IUPAC2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C25H22N2O6/c1-14-3-5-15(6-4-14)13-31-20-8-7-16(9-21(20)30-2)22-18(11-26)25(27)33-23-19(29)10-17(12-28)32-24(22)23/h3-10,22,28H,12-13,27H2,1-2H3
InChIKeyDAHDTXPOJBYIFR-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.25
Rot. Bonds6

About 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile

2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 170838445) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID170838445
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C25H22N2O6/c1-14-3-5-15(6-4-14)13-31-20-8-7-16(9-21(20)30-2)22-18(11-26)25(27)33-23-19(29)10-17(12-28)32-24(22)23/h3-10,22,28H,12-13,27H2,1-2H3
InChIKeyDAHDTXPOJBYIFR-UHFFFAOYSA-N
XLogP3.25
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
(4S)-2-amino-4-(3,4-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 98155435
(4S)-2-amino-6-(hydroxymethyl)-4-(4-methoxyphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 1478081
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
(4R)-2-amino-6-(hydroxymethyl)-4-(4-methylsulfanylphenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 7353381
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19126972
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19126968
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126948
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129813

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 170838445) is 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is DAHDTXPOJBYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-14-3-5-15(6-4-14)13-31-20-8-7-16(9-21(20)30-2)22-18(11-26)25(27)33-23-19(29)10-17(12-28)32-24(22)23/h3-10,22,28H,12-13,27H2,1-2H3.
What are the key properties of 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile?
2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 446.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(hydroxymethyl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 170838445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).