16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

C29H21NO2 — CID 21258234

IUPAC16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESCOc1cccc2cnc3c4cc5cccc(OCc6ccccc6)c5cc4ccc3c12
InChIInChI=1S/C29H21NO2/c1-31-27-12-6-10-22-17-30-29-23(28(22)27)14-13-21-15-24-20(16-25(21)29)9-5-11-26(24)32-18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyDMJJUUYVQVKXQU-UHFFFAOYSA-N
MW415.49 g/mol
LogP7.28
Rot. Bonds4

About 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (PubChem CID 21258234) has the molecular formula C29H21NO2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
PubChem CID21258234
Molecular FormulaC29H21NO2
Molecular Weight415.49 g/mol
Exact Mass415.16
IUPAC Name16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESCOc1cccc2cnc3c4cc5cccc(OCc6ccccc6)c5cc4ccc3c12
InChIInChI=1S/C29H21NO2/c1-31-27-12-6-10-22-17-30-29-23(28(22)27)14-13-21-15-24-20(16-25(21)29)9-5-11-26(24)32-18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyDMJJUUYVQVKXQU-UHFFFAOYSA-N
XLogP7.28
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-1-phenylmethoxynaphthalene
CID 154464455
5-phenylmethoxynaphthalen-2-ol
CID 71348952
5-phenylmethoxynaphthalen-2-amine
CID 129054622
6,19-dimethyl-5,20-bis(phenylmethoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 102507798
7-methoxy-8-phenylmethoxyquinoline
CID 67057987
1-[(2-methoxynaphthalen-1-yl)methoxy]anthracene
CID 71427905
5-methoxy-4-phenylmethoxynaphthalene-2-carbaldehyde
CID 46909849
6-[(2,3-dimethoxyphenoxy)methyl]-1,2-dimethoxynaphthalene
CID 167089470
2-methoxy-1-(2-methoxynaphthalen-1-yl)-3-phenylmethoxynaphthalene
CID 172829442
2,5,8-trimethoxy-1-phenylmethoxynaphthalene
CID 132576199
4,7-bis(phenylmethoxy)-1,10-phenanthroline
CID 23134911
4,5-dimethoxy-6-phenylmethoxynaphthalen-1-ol
CID 13468257

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The IUPAC name of 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (CID 21258234) is 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.
What is the SMILES notation for 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The canonical SMILES for 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is COc1cccc2cnc3c4cc5cccc(OCc6ccccc6)c5cc4ccc3c12.
What is the InChIKey of 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The InChIKey is DMJJUUYVQVKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO2/c1-31-27-12-6-10-22-17-30-29-23(28(22)27)14-13-21-15-24-20(16-25(21)29)9-5-11-26(24)32-18-19-7-3-2-4-8-19/h2-17H,18H2,1H3.
What are the key properties of 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene has a molecular weight of 415.49 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-8-phenylmethoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is sourced from PubChem (CID 21258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).