10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol

C18H17N3O2 — CID 135955775

IUPAC10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILESCOc1ccc(CNc2cc3c4c(c2O)N=CC=4CCN=3)cc1
InChIInChI=1S/C18H17N3O2/c1-23-13-4-2-11(3-5-13)9-20-15-8-14-16-12(6-7-19-14)10-21-17(16)18(15)22/h2-5,8,10,20,22H,6-7,9H2,1H3
InChIKeyMWVKMZAPZGFONM-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.90
Rot. Bonds4

About 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol

10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol (PubChem CID 135955775) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol.

Molecular Properties

Compound Name10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
PubChem CID135955775
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILESCOc1ccc(CNc2cc3c4c(c2O)N=CC=4CCN=3)cc1
InChIInChI=1S/C18H17N3O2/c1-23-13-4-2-11(3-5-13)9-20-15-8-14-16-12(6-7-19-14)10-21-17(16)18(15)22/h2-5,8,10,20,22H,6-7,9H2,1H3
InChIKeyMWVKMZAPZGFONM-UHFFFAOYSA-N
XLogP1.90
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
The IUPAC name of 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol (CID 135955775) is 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol.
What is the SMILES notation for 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
The canonical SMILES for 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol is COc1ccc(CNc2cc3c4c(c2O)N=CC=4CCN=3)cc1.
What is the InChIKey of 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
The InChIKey is MWVKMZAPZGFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-13-4-2-11(3-5-13)9-20-15-8-14-16-12(6-7-19-14)10-21-17(16)18(15)22/h2-5,8,10,20,22H,6-7,9H2,1H3.
What are the key properties of 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol?
10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol has a molecular weight of 307.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol is sourced from PubChem (CID 135955775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).