methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

C38H47N5O5 — CID 10233298

About methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (PubChem CID 10233298) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• PubChem CID: 10233298
• Molecular Formula: C38H47N5O5
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.36
• IUPAC Name: methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• SMILES: CCC1CN(Cc2cccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)c2)CCN1C
• InChI: InChI=1S/C38H47N5O5/c1-8-27-24-43(19-18-42(27)5)23-25-12-11-13-28(20-25)48-34-17-16-31(29-14-9-10-15-30(29)34)39-36(44)40-32-21-26(38(2,3)4)22-33(35(32)46-6)41-37(45)47-7/h9-17,20-22,27H,8,18-19,23-24H2,1-7H3,(H,41,45)(H2,39,40,44)
• InChIKey: YZPJWIJWCBFRCS-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The IUPAC name of methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (CID 10233298) is methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

What is the SMILES notation for methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The canonical SMILES for methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is CCC1CN(Cc2cccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)c2)CCN1C.

What is the InChIKey of methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The InChIKey is YZPJWIJWCBFRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5/c1-8-27-24-43(19-18-42(27)5)23-25-12-11-13-28(20-25)48-34-17-16-31(29-14-9-10-15-30(29)34)39-36(44)40-32-21-26(38(2,3)4)22-33(35(32)46-6)41-37(45)47-7/h9-17,20-22,27H,8,18-19,23-24H2,1-7H3,(H,41,45)(H2,39,40,44).

What are the key properties of methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate has a molecular weight of 653.82 g/mol, XLogP of 8.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-tert-butyl-3-[[4-[3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 10233298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).