5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol

C36H53N4O5- — CID 162794703

About 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol

5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol (PubChem CID 162794703) has the molecular formula C36H53N4O5- and a molecular weight of 621.84 g/mol. Its IUPAC name is 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol.

Molecular Properties

• Compound Name: 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol
• PubChem CID: 162794703
• Molecular Formula: C36H53N4O5-
• Molecular Weight: 621.84 g/mol
• Exact Mass: 621.40
• IUPAC Name: 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol
• SMILES: CCC1CCC(C(O)CC(O)CCc2ccc(O)c(OCCC(Cc3ccc[n-]3)c3ccnc(N)c3)c2)CC(NCC(C)O)C1
• InChI: InChI=1S/C36H53N4O5/c1-3-25-6-9-29(20-31(17-25)40-23-24(2)41)34(44)22-32(42)10-7-26-8-11-33(43)35(18-26)45-16-13-28(19-30-5-4-14-38-30)27-12-15-39-36(37)21-27/h4-5,8,11-12,14-15,18,21,24-25,28-29,31-32,34,40-44H,3,6-7,9-10,13,16-17,19-20,22-23H2,1-2H3,(H2,37,39)/q-1
• InChIKey: ZSFMVWUZBAKKHL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 155.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.84
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol?

The IUPAC name of 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol (CID 162794703) is 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol.

What is the SMILES notation for 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol?

The canonical SMILES for 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol is CCC1CCC(C(O)CC(O)CCc2ccc(O)c(OCCC(Cc3ccc[n-]3)c3ccnc(N)c3)c2)CC(NCC(C)O)C1.

What is the InChIKey of 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol?

The InChIKey is ZSFMVWUZBAKKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N4O5/c1-3-25-6-9-29(20-31(17-25)40-23-24(2)41)34(44)22-32(42)10-7-26-8-11-33(43)35(18-26)45-16-13-28(19-30-5-4-14-38-30)27-12-15-39-36(37)21-27/h4-5,8,11-12,14-15,18,21,24-25,28-29,31-32,34,40-44H,3,6-7,9-10,13,16-17,19-20,22-23H2,1-2H3,(H2,37,39)/q-1.

What are the key properties of 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol?

5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol has a molecular weight of 621.84 g/mol, XLogP of 4.72, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(2-amino-4-pyridinyl)-4-pyrrol-1-id-2-ylbutoxy]-4-hydroxyphenyl]-1-[5-ethyl-3-(2-hydroxypropylamino)cycloheptyl]pentane-1,3-diol is sourced from PubChem (CID 162794703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).