4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide

C27H30N2O5 — CID 46873406

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCCNC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C27H30N2O5/c1-16(2)6-7-18-13-20(8-10-23(18)30)26(31)29-22-14-19-9-11-24(17(3)25(19)34-27(22)32)33-21-5-4-12-28-15-21/h6,8-11,13-14,21,28,30H,4-5,7,12,15H2,1-3H3,(H,29,31)
InChIKeyBUXIZSXPDPJWIN-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.70
Rot. Bonds6

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide (PubChem CID 46873406) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide
PubChem CID46873406
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCCNC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C27H30N2O5/c1-16(2)6-7-18-13-20(8-10-23(18)30)26(31)29-22-14-19-9-11-24(17(3)25(19)34-27(22)32)33-21-5-4-12-28-15-21/h6,8-11,13-14,21,28,30H,4-5,7,12,15H2,1-3H3,(H,29,31)
InChIKeyBUXIZSXPDPJWIN-UHFFFAOYSA-N
XLogP4.70
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Dihydronovobiocin
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Novobiocic Acid
CID 54691348
N-(7-hydroxy-2-oxo-2H-chromen-3-yl)benzamide
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4-fluoro-N-(7-hydroxy-2-oxo-2H-chromen-3-yl)benzamide
CID 5701731
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 16095208
4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 46872861
3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 46872984
4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
CID 46873095

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide (CID 46873406) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCCNC4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide?
The InChIKey is BUXIZSXPDPJWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(2)6-7-18-13-20(8-10-23(18)30)26(31)29-22-14-19-9-11-24(17(3)25(19)34-27(22)32)33-21-5-4-12-28-15-21/h6,8-11,13-14,21,28,30H,4-5,7,12,15H2,1-3H3,(H,29,31).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)-N-(8-methyl-2-oxo-7-piperidin-3-yloxychromen-3-yl)benzamide is sourced from PubChem (CID 46873406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).