1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C44H51N5O7S — CID 149258954

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCOc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)CC1CCN(C)CC1
InChIInChI=1S/C44H51N5O7S/c1-44(2,3)30-25-37(42(55-6)38(26-30)48-57(7,52)53)47-43(51)46-36-14-15-40(34-11-9-8-10-33(34)36)56-32-16-19-45-31(27-32)22-29-12-13-35(41(24-29)54-5)39(50)23-28-17-20-49(4)21-18-28/h8-16,19,24-28,48H,17-18,20-23H2,1-7H3,(H2,46,47,51)
InChIKeyXOWFPYWOSKAEJF-UHFFFAOYSA-N
MW793.99 g/mol
LogP8.86
Rot. Bonds13

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 149258954) has the molecular formula C44H51N5O7S and a molecular weight of 793.99 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
PubChem CID149258954
Molecular FormulaC44H51N5O7S
Molecular Weight793.99 g/mol
Exact Mass793.35
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCOc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)CC1CCN(C)CC1
InChIInChI=1S/C44H51N5O7S/c1-44(2,3)30-25-37(42(55-6)38(26-30)48-57(7,52)53)47-43(51)46-36-14-15-40(34-11-9-8-10-33(34)36)56-32-16-19-45-31(27-32)22-29-12-13-35(41(24-29)54-5)39(50)23-28-17-20-49(4)21-18-28/h8-16,19,24-28,48H,17-18,20-23H2,1-7H3,(H2,46,47,51)
InChIKeyXOWFPYWOSKAEJF-UHFFFAOYSA-N
XLogP8.86
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.99
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea with MolForge

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Related Compounds

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[3-(1-methylpiperidin-4-yl)propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 153202798
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[(3-methoxy-4-methylsulfonylphenyl)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 162178527
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3,5-dimethoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159054298
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 148788033
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]methyl]-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2-methoxy-N-methylbenzamide
CID 147146362
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159410056
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)propyl]sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159514264
1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 158913381
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[methyl(3-morpholin-4-ylpropyl)sulfamoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 159427594
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(diethylaminomethyl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 10282601
4-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 121255274
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide
CID 121266102

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 149258954) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)CC1CCN(C)CC1.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The InChIKey is XOWFPYWOSKAEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O7S/c1-44(2,3)30-25-37(42(55-6)38(26-30)48-57(7,52)53)47-43(51)46-36-14-15-40(34-11-9-8-10-33(34)36)56-32-16-19-45-31(27-32)22-29-12-13-35(41(24-29)54-5)39(50)23-28-17-20-49(4)21-18-28/h8-16,19,24-28,48H,17-18,20-23H2,1-7H3,(H2,46,47,51).
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 793.99 g/mol, XLogP of 8.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 149258954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).