4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide

C32H37NO6 — CID 123736693

IUPAC4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c4c2OC2C(=O)CCC5(O)C(C3)C(CC3CCC3)CCC425)c(OC)c1
InChIInChI=1S/C32H37NO6/c1-37-22-8-6-21(26(16-22)38-2)17-33-30(35)23-9-7-20-15-24-19(14-18-4-3-5-18)10-12-31-27(20)28(23)39-29(31)25(34)11-13-32(24,31)36/h6-9,16,18-19,24,29,36H,3-5,10-15,17H2,1-2H3,(H,33,35)
InChIKeyXKVXNTWMYKQHRX-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.50
Rot. Bonds7

About 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide

4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide (PubChem CID 123736693) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
PubChem CID123736693
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c4c2OC2C(=O)CCC5(O)C(C3)C(CC3CCC3)CCC425)c(OC)c1
InChIInChI=1S/C32H37NO6/c1-37-22-8-6-21(26(16-22)38-2)17-33-30(35)23-9-7-20-15-24-19(14-18-4-3-5-18)10-12-31-27(20)28(23)39-29(31)25(34)11-13-32(24,31)36/h6-9,16,18-19,24,29,36H,3-5,10-15,17H2,1-2H3,(H,33,35)
InChIKeyXKVXNTWMYKQHRX-UHFFFAOYSA-N
XLogP4.50
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide with MolForge

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Related Compounds

(1S,5S,13R,17R)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 118245189
(1S,4S,5S,13R,17R)-10-fluoro-17-hydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 149101214
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-[5-[2-[[(1S,5S,13R,17R)-4-(cyclopropylmethylamino)-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-2,7(18),8,10-tetraen-10-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-2-yl]acetate
CID 155215120
1-[(2,4-dimethoxyphenyl)methyl]-3-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 22580982
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762837
N-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-3-[(2S,3S)-1,2,3-trimethylcyclohexyl]benzamide
CID 144749090

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The IUPAC name of 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide (CID 123736693) is 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide.
What is the SMILES notation for 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The canonical SMILES for 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide is COc1ccc(CNC(=O)c2ccc3c4c2OC2C(=O)CCC5(O)C(C3)C(CC3CCC3)CCC425)c(OC)c1.
What is the InChIKey of 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
The InChIKey is XKVXNTWMYKQHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-37-22-8-6-21(26(16-22)38-2)17-33-30(35)23-9-7-20-15-24-19(14-18-4-3-5-18)10-12-31-27(20)28(23)39-29(31)25(34)11-13-32(24,31)36/h6-9,16,18-19,24,29,36H,3-5,10-15,17H2,1-2H3,(H,33,35).
What are the key properties of 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide?
4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-17-hydroxy-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamide is sourced from PubChem (CID 123736693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).