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

C46H55N5O8S — CID 153202798

About 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

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 (PubChem CID 153202798) has the molecular formula C46H55N5O8S and a molecular weight of 838.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153202798
• Molecular Formula: C46H55N5O8S
• Molecular Weight: 838.04 g/mol
• Exact Mass: 837.38
• IUPAC Name: 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
• SMILES: COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)CCC1CCN(C)CC1
• InChI: InChI=1S/C46H55N5O8S/c1-46(2,3)31-26-37(44(58-7)38(27-31)50-60(8,54)55)49-45(53)48-36-14-16-40(35-12-10-9-11-34(35)36)59-33-17-20-47-32(28-33)23-30-24-41(56-5)43(42(25-30)57-6)39(52)15-13-29-18-21-51(4)22-19-29/h9-12,14,16-17,20,24-29,50H,13,15,18-19,21-23H2,1-8H3,(H2,48,49,53)
• InChIKey: WKFXTCQZATVDSF-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 157.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.04
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)CCC1CCN(C)CC1.

What is the InChIKey of 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?

The InChIKey is WKFXTCQZATVDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5O8S/c1-46(2,3)31-26-37(44(58-7)38(27-31)50-60(8,54)55)49-45(53)48-36-14-16-40(35-12-10-9-11-34(35)36)59-33-17-20-47-32(28-33)23-30-24-41(56-5)43(42(25-30)57-6)39(52)15-13-29-18-21-51(4)22-19-29/h9-12,14,16-17,20,24-29,50H,13,15,18-19,21-23H2,1-8H3,(H2,48,49,53).

What are the key properties of 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?

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 has a molecular weight of 838.04 g/mol, XLogP of 9.26, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153202798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).