(4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C17H18N2O3 — CID 679305

IUPAC(4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3/t14-/m1/s1
InChIKeyPCQNNGXTXMGJNU-CQSZACIVSA-N
MW298.34 g/mol
LogP3.04
Rot. Bonds1

About (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 679305) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID679305
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3/t14-/m1/s1
InChIKeyPCQNNGXTXMGJNU-CQSZACIVSA-N
XLogP3.04
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Acetyl-2-amino-4-(2-furanyl)-6-methyl-4H-pyran-3-carbonitrile
CID 540386
2-amino-4-(furan-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2839408
2-amino-7-methyl-4-(5-methylfuran-2-yl)-5-oxo-4H,5H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3156318
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 3160917
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 662548
prop-2-en-1-yl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 534380
Cambridge id 5278572
CID 2839149
ethyl 6-amino-5-cyano-2-methyl-4-(5-methylfuran-2-yl)-4H-pyran-3-carboxylate
CID 3129415
2-Amino-4-((E)-2-furan-2-yl-1-methyl-vinyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 5769217
2-amino-4-(furan-2-yl)-6-hydroxy-5,8-dioxo-7-undecyl-4H-chromene-3-carbonitrile
CID 145982009
methyl 6-amino-5-cyano-4-(2-furyl)-2-methyl-4H-pyran-3-carboxylate
CID 2951768
2-Amino-4-furan-2-yl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid ethyl ester
CID 651256

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 679305) is (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is Cc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)o1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is PCQNNGXTXMGJNU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-9-4-5-12(21-9)14-10(8-18)16(19)22-13-7-17(2,3)6-11(20)15(13)14/h4-5,14H,6-7,19H2,1-3H3/t14-/m1/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 298.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 679305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).