N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide

C21H17N3O4 — CID 155927778

IUPACN'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide
SMILESCc1ccc2oc(=O)c3c(c2c1)OC(/N=C/N(C)C)=C(C#N)C3c1ccco1
InChIInChI=1S/C21H17N3O4/c1-12-6-7-15-13(9-12)19-18(21(25)27-15)17(16-5-4-8-26-16)14(10-22)20(28-19)23-11-24(2)3/h4-9,11,17H,1-3H3/b23-11+
InChIKeyCTNGHMKZLATBNT-FOKLQQMPSA-N
MW375.38 g/mol
LogP3.54
Rot. Bonds3

About N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide

N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 155927778) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID155927778
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC NameN'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide
SMILESCc1ccc2oc(=O)c3c(c2c1)OC(/N=C/N(C)C)=C(C#N)C3c1ccco1
InChIInChI=1S/C21H17N3O4/c1-12-6-7-15-13(9-12)19-18(21(25)27-15)17(16-5-4-8-26-16)14(10-22)20(28-19)23-11-24(2)3/h4-9,11,17H,1-3H3/b23-11+
InChIKeyCTNGHMKZLATBNT-FOKLQQMPSA-N
XLogP3.54
TPSA91.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 699303
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
CID 54716867
2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71482435
2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71594276
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128468
2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71594444
2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491734
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
(3R,4R)-4-(furan-2-yl)-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 7114899
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055

Frequently Asked Questions

What is the IUPAC name of N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide (CID 155927778) is N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide is Cc1ccc2oc(=O)c3c(c2c1)OC(/N=C/N(C)C)=C(C#N)C3c1ccco1.
What is the InChIKey of N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is CTNGHMKZLATBNT-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-12-6-7-15-13(9-12)19-18(21(25)27-15)17(16-5-4-8-26-16)14(10-22)20(28-19)23-11-24(2)3/h4-9,11,17H,1-3H3/b23-11+.
What are the key properties of N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide?
N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 375.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-cyano-4-(furan-2-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 155927778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).