N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide

C45H62N6O5 — CID 171516748

About N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-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-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide (PubChem CID 171516748) 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-(2,2-dimethyl-4-oxopentyl)-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-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• PubChem CID: 171516748
• Molecular Formula: C45H62N6O5
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.48
• IUPAC Name: N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CC(C)=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C45H62N6O5/c1-11-50-39-17-16-32(25-36(39)37(27-45(6,7)26-29(4)52)42(50)35-15-14-18-46-40(35)30(5)56-10)33-21-31(22-34(53)24-33)23-38(44(55)51-20-13-12-19-47-51)48-43(54)41(28(2)3)49(8)9/h14-18,21-22,24-25,28,30,38,41,47,53H,11-13,19-20,23,26-27H2,1-10H3,(H,48,54)
• InChIKey: VYDHCHLKQIQJML-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-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-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide (CID 171516748) is N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-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-(2,2-dimethyl-4-oxopentyl)-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-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CC(C)=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide?

The InChIKey is VYDHCHLKQIQJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N6O5/c1-11-50-39-17-16-32(25-36(39)37(27-45(6,7)26-29(4)52)42(50)35-15-14-18-46-40(35)30(5)56-10)33-21-31(22-34(53)24-33)23-38(44(55)51-20-13-12-19-47-51)48-43(54)41(28(2)3)49(8)9/h14-18,21-22,24-25,28,30,38,41,47,53H,11-13,19-20,23,26-27H2,1-10H3,(H,48,54).

What are the key properties of N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-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-(2,2-dimethyl-4-oxopentyl)-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 7.09, 16 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-(2,2-dimethyl-4-oxopentyl)-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 171516748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).