N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide

C34H40N6O4 — CID 142862713

About N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide

N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide (PubChem CID 142862713) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide
• PubChem CID: 142862713
• Molecular Formula: C34H40N6O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.31
• IUPAC Name: N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide
• SMILES: COc1c(NC(C)=O)cc(C(C)(C)C)cc1NC(=O)N(N)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
• InChI: InChI=1S/C34H40N6O4/c1-22(41)37-29-18-24(34(2,3)4)19-30(32(29)43-5)38-33(42)40(35)31-13-12-26(27-8-6-7-9-28(27)31)23-10-11-25(36-20-23)21-39-14-16-44-17-15-39/h6-13,18-20H,14-17,21,35H2,1-5H3,(H,37,41)(H,38,42)
• InChIKey: WSNIGWWDUTWGFE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide?

The IUPAC name of N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide (CID 142862713) is N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide is COc1c(NC(C)=O)cc(C(C)(C)C)cc1NC(=O)N(N)c1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.

What is the InChIKey of N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide?

The InChIKey is WSNIGWWDUTWGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-22(41)37-29-18-24(34(2,3)4)19-30(32(29)43-5)38-33(42)40(35)31-13-12-26(27-8-6-7-9-28(27)31)23-10-11-25(36-20-23)21-39-14-16-44-17-15-39/h6-13,18-20H,14-17,21,35H2,1-5H3,(H,37,41)(H,38,42).

What are the key properties of N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide?

N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide has a molecular weight of 596.73 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[amino-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoyl]amino]-5-tert-butyl-2-methoxyphenyl]acetamide is sourced from PubChem (CID 142862713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).