10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene

C30H31N3O — CID 170441982

IUPAC10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene
SMILESCOc1ccc2c(c1)N1CCCC1Cc1nc3ccccc3cc1CN2Cc1ccc(C)cc1
InChIInChI=1S/C30H31N3O/c1-21-9-11-22(12-10-21)19-32-20-24-16-23-6-3-4-8-27(23)31-28(24)17-25-7-5-15-33(25)30-18-26(34-2)13-14-29(30)32/h3-4,6,8-14,16,18,25H,5,7,15,17,19-20H2,1-2H3
InChIKeyKMDLOWIYPZNUOW-UHFFFAOYSA-N
MW449.60 g/mol
LogP6.28
Rot. Bonds3

About 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene

10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene (PubChem CID 170441982) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene.

Molecular Properties

Compound Name10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene
PubChem CID170441982
Molecular FormulaC30H31N3O
Molecular Weight449.60 g/mol
Exact Mass449.25
IUPAC Name10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene
SMILESCOc1ccc2c(c1)N1CCCC1Cc1nc3ccccc3cc1CN2Cc1ccc(C)cc1
InChIInChI=1S/C30H31N3O/c1-21-9-11-22(12-10-21)19-32-20-24-16-23-6-3-4-8-27(23)31-28(24)17-25-7-5-15-33(25)30-18-26(34-2)13-14-29(30)32/h3-4,6,8-14,16,18,25H,5,7,15,17,19-20H2,1-2H3
InChIKeyKMDLOWIYPZNUOW-UHFFFAOYSA-N
XLogP6.28
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene?
The IUPAC name of 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene (CID 170441982) is 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene.
What is the SMILES notation for 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene?
The canonical SMILES for 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene is COc1ccc2c(c1)N1CCCC1Cc1nc3ccccc3cc1CN2Cc1ccc(C)cc1.
What is the InChIKey of 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene?
The InChIKey is KMDLOWIYPZNUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O/c1-21-9-11-22(12-10-21)19-32-20-24-16-23-6-3-4-8-27(23)31-28(24)17-25-7-5-15-33(25)30-18-26(34-2)13-14-29(30)32/h3-4,6,8-14,16,18,25H,5,7,15,17,19-20H2,1-2H3.
What are the key properties of 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene?
10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene has a molecular weight of 449.60 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-14-[(4-methylphenyl)methyl]-7,14,24-triazapentacyclo[14.8.0.03,7.08,13.018,23]tetracosa-1(24),8(13),9,11,16,18,20,22-octaene is sourced from PubChem (CID 170441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).