N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide

C45H62N6O5 — CID 166145388

About N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide

N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 166145388) has the molecular formula C45H62N6O5 and a molecular weight of 767.03 g/mol. Its IUPAC name is N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 166145388
• Molecular Formula: C45H62N6O5
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.48
• IUPAC Name: N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• SMILES: C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)cc12
• InChI: InChI=1S/C45H62N6O5/c1-11-50-39-18-17-32(26-36(39)37(27-45(6,7)28-56-12-2)42(50)35-16-15-19-46-40(35)30(5)55-10)33-22-31(23-34(52)25-33)24-38(44(54)51-21-14-13-20-47-51)48-43(53)41(29(3)4)49(8)9/h12,15-19,22-23,25-26,29-30,38,41,47,52H,2,11,13-14,20-21,24,27-28H2,1,3-10H3,(H,48,53)
• InChIKey: MYIHLHLEVKYIQL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 121.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The IUPAC name of N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 166145388) is N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide.

What is the SMILES notation for N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The canonical SMILES for N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide is C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)cc12.

What is the InChIKey of N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is MYIHLHLEVKYIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6O5/c1-11-50-39-18-17-32(26-36(39)37(27-45(6,7)28-56-12-2)42(50)35-16-15-19-46-40(35)30(5)55-10)33-22-31(23-34(52)25-33)24-38(44(54)51-21-14-13-20-47-51)48-43(53)41(29(3)4)49(8)9/h12,15-19,22-23,25-26,29-30,38,41,47,52H,2,11,13-14,20-21,24,27-28H2,1,3-10H3,(H,48,53).

What are the key properties of N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide has a molecular weight of 767.03 g/mol, XLogP of 7.27, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide is sourced from PubChem (CID 166145388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).