3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane

C40H42N4O4 — CID 142884867

IUPAC3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane
SMILESCC.Nc1ccccc2nc(c(-c3cccc(OCCCO)c3)c3ccc(cc4nc(c1-c1cccc(OCCCO)c1)C=C4)[nH]3)C=C2
InChIInChI=1S/C38H36N4O4.C2H6/c39-33-12-2-1-9-28-13-16-35(40-28)38(27-8-4-11-32(24-27)46-22-6-20-44)36-18-15-30(42-36)25-29-14-17-34(41-29)37(33)26-7-3-10-31(23-26)45-21-5-19-43;1-2/h1-4,7-18,23-25,42-44H,5-6,19-22,39H2;1-2H3/b2-1-,9-1-,12-2+,28-9+,29-25-,30-25-,33-12-,37-33+,37-34-,38-35+,38-36-;
InChIKeyZSTBBIKWOMZUMI-RCHROANWSA-N
MW642.80 g/mol
LogP8.20
Rot. Bonds10

About 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane

3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane (PubChem CID 142884867) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane.

Molecular Properties

Compound Name3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane
PubChem CID142884867
Molecular FormulaC40H42N4O4
Molecular Weight642.80 g/mol
Exact Mass642.32
IUPAC Name3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane
SMILESCC.Nc1ccccc2nc(c(-c3cccc(OCCCO)c3)c3ccc(cc4nc(c1-c1cccc(OCCCO)c1)C=C4)[nH]3)C=C2
InChIInChI=1S/C38H36N4O4.C2H6/c39-33-12-2-1-9-28-13-16-35(40-28)38(27-8-4-11-32(24-27)46-22-6-20-44)36-18-15-30(42-36)25-29-14-17-34(41-29)37(33)26-7-3-10-31(23-26)45-21-5-19-43;1-2/h1-4,7-18,23-25,42-44H,5-6,19-22,39H2;1-2H3/b2-1-,9-1-,12-2+,28-9+,29-25-,30-25-,33-12-,37-33+,37-34-,38-35+,38-36-;
InChIKeyZSTBBIKWOMZUMI-RCHROANWSA-N
XLogP8.20
TPSA126.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane?
The IUPAC name of 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane (CID 142884867) is 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane.
What is the SMILES notation for 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane?
The canonical SMILES for 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane is CC.Nc1ccccc2nc(c(-c3cccc(OCCCO)c3)c3ccc(cc4nc(c1-c1cccc(OCCCO)c1)C=C4)[nH]3)C=C2.
What is the InChIKey of 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane?
The InChIKey is ZSTBBIKWOMZUMI-RCHROANWSA-N. The full InChI is InChI=1S/C38H36N4O4.C2H6/c39-33-12-2-1-9-28-13-16-35(40-28)38(27-8-4-11-32(24-27)46-22-6-20-44)36-18-15-30(42-36)25-29-14-17-34(41-29)37(33)26-7-3-10-31(23-26)45-21-5-19-43;1-2/h1-4,7-18,23-25,42-44H,5-6,19-22,39H2;1-2H3/b2-1-,9-1-,12-2+,28-9+,29-25-,30-25-,33-12-,37-33+,37-34-,38-35+,38-36-;.
What are the key properties of 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane?
3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane has a molecular weight of 642.80 g/mol, XLogP of 8.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane is sourced from PubChem (CID 142884867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).