4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

C23H24ClN5O3 — CID 57402815

IUPAC4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
SMILESCOc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl
InChIInChI=1S/C23H23N5O3.ClH/c1-31-20-9-3-2-8-18(20)28-23(30)22-17(25-28)13-21(29)27-12-6-11-26(15-19(22)27)14-16-7-4-5-10-24-16;/h2-5,7-10,13,25H,6,11-12,14-15H2,1H3;1H
InChIKeyLPZWUBIPUGXPKD-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.71
Rot. Bonds4

About 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride

4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (PubChem CID 57402815) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
PubChem CID57402815
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride
SMILESCOc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl
InChIInChI=1S/C23H23N5O3.ClH/c1-31-20-9-3-2-8-18(20)28-23(30)22-17(25-28)13-21(29)27-12-6-11-26(15-19(22)27)14-16-7-4-5-10-24-16;/h2-5,7-10,13,25H,6,11-12,14-15H2,1H3;1H
InChIKeyLPZWUBIPUGXPKD-UHFFFAOYSA-N
XLogP2.71
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The IUPAC name of 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride (CID 57402815) is 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride.
What is the SMILES notation for 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The canonical SMILES for 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccn1)CCC3.Cl.
What is the InChIKey of 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
The InChIKey is LPZWUBIPUGXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3.ClH/c1-31-20-9-3-2-8-18(20)28-23(30)22-17(25-28)13-21(29)27-12-6-11-26(15-19(22)27)14-16-7-4-5-10-24-16;/h2-5,7-10,13,25H,6,11-12,14-15H2,1H3;1H.
What are the key properties of 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride?
4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride has a molecular weight of 453.93 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-13-(pyridin-2-ylmethyl)-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione;hydrochloride is sourced from PubChem (CID 57402815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).