(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C17H14N2O3 — CID 706966

IUPAC(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](Cc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3/t12-/m0/s1
InChIKeyPLHAHOKYJUCUBH-LBPRGKRZSA-N
MW294.31 g/mol
LogP2.36
Rot. Bonds2

About (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 706966) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID706966
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](Cc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3/t12-/m0/s1
InChIKeyPLHAHOKYJUCUBH-LBPRGKRZSA-N
XLogP2.36
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
(4R)-2-amino-4-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086206
(4S)-2-amino-4-(2-methoxynaphthalen-1-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1086205
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
(4S)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 40956917
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378
2-amino-4-(4-bromo-2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 5118416

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 706966) is (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@@H](Cc1ccccc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is PLHAHOKYJUCUBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-7-14-15(17(20)21-10)12(13(9-18)16(19)22-14)8-11-5-3-2-4-6-11/h2-7,12H,8,19H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-benzyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 706966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).