(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate

C34H32N2O7 — CID 162890671

IUPAC(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(C)OC1CCc1cc(N)nc2c1ccc1ccccc12)C3
InChIInChI=1S/C34H32N2O7/c1-17-13-23(37)29-25(40-17)16-24-22(31(29)38)15-27(33(2,3)42-24)41-32(39)34(4)26(43-34)12-10-19-14-28(35)36-30-20-8-6-5-7-18(20)9-11-21(19)30/h5-9,11,13-14,16,26-27,38H,10,12,15H2,1-4H3,(H2,35,36)
InChIKeyPXYZKBBIXLCRBV-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.51
Rot. Bonds5

About (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate (PubChem CID 162890671) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate
PubChem CID162890671
Molecular FormulaC34H32N2O7
Molecular Weight580.64 g/mol
Exact Mass580.22
IUPAC Name(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate
SMILESCc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(C)OC1CCc1cc(N)nc2c1ccc1ccccc12)C3
InChIInChI=1S/C34H32N2O7/c1-17-13-23(37)29-25(40-17)16-24-22(31(29)38)15-27(33(2,3)42-24)41-32(39)34(4)26(43-34)12-10-19-14-28(35)36-30-20-8-6-5-7-18(20)9-11-21(19)30/h5-9,11,13-14,16,26-27,38H,10,12,15H2,1-4H3,(H2,35,36)
InChIKeyPXYZKBBIXLCRBV-UHFFFAOYSA-N
XLogP5.51
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-hydroxy-4-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10503760
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;1-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 117593951
1-(3,7-Dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 117598165
2-[3-Hydroxy-4-[3-[3-(2-quinolin-2-ylethenyl)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 53893700
10-(2-(Dimethylamino)quinolin-3-yl)-5-hydroxy-2-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 75491457
(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488145
(10R)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488146
(10R)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125427724
(10S)-10-[2-(dimethylamino)quinolin-3-yl]-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125427725
10-(2-(Dimethylamino)quinolin-3-yl)-5-hydroxy-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
CID 129894862
3'-[2-(2-Aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 162793648
(2S,3'R,7S,10R)-3'-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 162793649

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate?
The IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate (CID 162890671) is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate.
What is the SMILES notation for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate?
The canonical SMILES for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC(=O)C1(C)OC1CCc1cc(N)nc2c1ccc1ccccc12)C3.
What is the InChIKey of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate?
The InChIKey is PXYZKBBIXLCRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-17-13-23(37)29-25(40-17)16-24-22(31(29)38)15-27(33(2,3)42-24)41-32(39)34(4)26(43-34)12-10-19-14-28(35)36-30-20-8-6-5-7-18(20)9-11-21(19)30/h5-9,11,13-14,16,26-27,38H,10,12,15H2,1-4H3,(H2,35,36).
What are the key properties of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate?
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-[2-(2-aminobenzo[h]quinolin-4-yl)ethyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 162890671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).