18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione

C32H30N4O3 — CID 164741424

IUPAC18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCCC=CCc1ccccc1C2c1ccccn1
InChIInChI=1S/C32H30N4O3/c37-28-18-21-35-30(31(28)39-22-24-12-4-3-5-13-24)32(38)34-20-11-2-1-6-14-25-15-7-8-16-26(25)29(36(35)23-34)27-17-9-10-19-33-27/h1,3-10,12-13,15-19,21,29H,2,11,14,20,22-23H2
InChIKeyVBXYRVCZVISVDX-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.86
Rot. Bonds4

About 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione

18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione (PubChem CID 164741424) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione.

Molecular Properties

Compound Name18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione
PubChem CID164741424
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Name18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCCC=CCc1ccccc1C2c1ccccn1
InChIInChI=1S/C32H30N4O3/c37-28-18-21-35-30(31(28)39-22-24-12-4-3-5-13-24)32(38)34-20-11-2-1-6-14-25-15-7-8-16-26(25)29(36(35)23-34)27-17-9-10-19-33-27/h1,3-10,12-13,15-19,21,29H,2,11,14,20,22-23H2
InChIKeyVBXYRVCZVISVDX-UHFFFAOYSA-N
XLogP4.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione?
The IUPAC name of 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione (CID 164741424) is 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione.
What is the SMILES notation for 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione?
The canonical SMILES for 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCCC=CCc1ccccc1C2c1ccccn1.
What is the InChIKey of 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione?
The InChIKey is VBXYRVCZVISVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c37-28-18-21-35-30(31(28)39-22-24-12-4-3-5-13-24)32(38)34-20-11-2-1-6-14-25-15-7-8-16-26(25)29(36(35)23-34)27-17-9-10-19-33-27/h1,3-10,12-13,15-19,21,29H,2,11,14,20,22-23H2.
What are the key properties of 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione?
18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione has a molecular weight of 518.62 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenylmethoxy-2-pyridin-2-yl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione is sourced from PubChem (CID 164741424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).