N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide

C26H31N3O6 — CID 164609123

IUPACN-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(NC(=O)N4CC(C)NC(C)C4)cc3)oc2c1OC(C)C
InChIInChI=1S/C26H31N3O6/c1-14(2)34-24-22(33-5)11-20(31)23-19(30)10-21(35-25(23)24)17-6-8-18(9-7-17)28-26(32)29-12-15(3)27-16(4)13-29/h6-11,14-16,27,31H,12-13H2,1-5H3,(H,28,32)
InChIKeyARAUWVOHHMOSAF-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.18
Rot. Bonds5

About N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide

N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide (PubChem CID 164609123) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide
PubChem CID164609123
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC NameN-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(NC(=O)N4CC(C)NC(C)C4)cc3)oc2c1OC(C)C
InChIInChI=1S/C26H31N3O6/c1-14(2)34-24-22(33-5)11-20(31)23-19(30)10-21(35-25(23)24)17-6-8-18(9-7-17)28-26(32)29-12-15(3)27-16(4)13-29/h6-11,14-16,27,31H,12-13H2,1-5H3,(H,28,32)
InChIKeyARAUWVOHHMOSAF-UHFFFAOYSA-N
XLogP4.18
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-hydroxy-4-(piperidine-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 90643793
2-methoxy-N-[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 142727316
5,7-Dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-propan-2-yloxychromen-4-one
CID 155301364
5,7-Dihydroxy-2-(4-piperazin-1-ylphenyl)-8-propan-2-yloxychromen-4-one
CID 155301374
5-Hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one
CID 141195492
3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)-N-phenylbenzamide
CID 142727308
N-[3-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenyl]-4-methoxybenzamide
CID 142727340
5,7-Dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylpiperidin-4-yl)oxychromen-4-one
CID 155301368
5-Hydroxy-7-methoxy-2-(4-piperazin-1-ylphenyl)-8-propan-2-yloxychromen-4-one
CID 155301371
5,7-Dihydroxy-8-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155301373
4-[5,7-Dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxochromen-8-yl]oxy-1,2-dihydropyrazol-3-one
CID 155520387
N-{2-[4-(Dimethylamino)phenyl]-2-(morpholin-4-YL)ethyl}-3,4,5-triethoxybenzamide
CID 16028250

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide (CID 164609123) is N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide is COc1cc(O)c2c(=O)cc(-c3ccc(NC(=O)N4CC(C)NC(C)C4)cc3)oc2c1OC(C)C.
What is the InChIKey of N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide?
The InChIKey is ARAUWVOHHMOSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-14(2)34-24-22(33-5)11-20(31)23-19(30)10-21(35-25(23)24)17-6-8-18(9-7-17)28-26(32)29-12-15(3)27-16(4)13-29/h6-11,14-16,27,31H,12-13H2,1-5H3,(H,28,32).
What are the key properties of N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide?
N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-hydroxy-7-methoxy-4-oxo-8-propan-2-yloxychromen-2-yl)phenyl]-3,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 164609123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).