methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate

C35H40N4O5 — CID 10188833

About methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate

methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate (PubChem CID 10188833) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate
• PubChem CID: 10188833
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate
• SMILES: COC(=O)Cc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC
• InChI: InChI=1S/C35H40N4O5/c1-35(2,3)25-18-24(19-32(40)42-4)33(43-5)31(20-25)38-34(41)37-30-13-12-27(28-8-6-7-9-29(28)30)23-10-11-26(36-21-23)22-39-14-16-44-17-15-39/h6-13,18,20-21H,14-17,19,22H2,1-5H3,(H2,37,38,41)
• InChIKey: BTXCOPGTDIEKIY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate?

The IUPAC name of methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate (CID 10188833) is methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate.

What is the SMILES notation for methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate?

The canonical SMILES for methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate is COC(=O)Cc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.

What is the InChIKey of methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate?

The InChIKey is BTXCOPGTDIEKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-35(2,3)25-18-24(19-32(40)42-4)33(43-5)31(20-25)38-34(41)37-30-13-12-27(28-8-6-7-9-29(28)30)23-10-11-26(36-21-23)22-39-14-16-44-17-15-39/h6-13,18,20-21H,14-17,19,22H2,1-5H3,(H2,37,38,41).

What are the key properties of methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate?

methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate has a molecular weight of 596.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 10188833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).