12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol

C29H30N4O3 — CID 136903530

IUPAC12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol
SMILESC=C1c2cccc(c2O)/C=N\CCN(CC/N=C/c2ccccc2O)CC/N=C\c2cccc1c2O
InChIInChI=1S/C29H30N4O3/c1-21-25-9-4-7-23(28(25)35)19-31-13-16-33(15-12-30-18-22-6-2-3-11-27(22)34)17-14-32-20-24-8-5-10-26(21)29(24)36/h2-11,18-20,34-36H,1,12-17H2/b30-18+,31-19-,32-20-
InChIKeyWHCADGVQNMMURN-YGAVPXKBSA-N
MW482.58 g/mol
LogP4.14
Rot. Bonds4

About 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol

12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol (PubChem CID 136903530) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol.

Molecular Properties

Compound Name12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol
PubChem CID136903530
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol
SMILESC=C1c2cccc(c2O)/C=N\CCN(CC/N=C/c2ccccc2O)CC/N=C\c2cccc1c2O
InChIInChI=1S/C29H30N4O3/c1-21-25-9-4-7-23(28(25)35)19-31-13-16-33(15-12-30-18-22-6-2-3-11-27(22)34)17-14-32-20-24-8-5-10-26(21)29(24)36/h2-11,18-20,34-36H,1,12-17H2/b30-18+,31-19-,32-20-
InChIKeyWHCADGVQNMMURN-YGAVPXKBSA-N
XLogP4.14
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol with MolForge

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Related Compounds

bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422
2-methoxy-6-(2-morpholin-4-ylethyliminomethyl)phenol
CID 4072556
2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol
CID 136771419
oxovanadium;bis(2-(propyliminomethyl)phenol)
CID 5242411
gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)
CID 50911731
1-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]piperidine-3-carboxylic acid
CID 137250056

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol?
The IUPAC name of 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol (CID 136903530) is 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol.
What is the SMILES notation for 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol?
The canonical SMILES for 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol is C=C1c2cccc(c2O)/C=N\CCN(CC/N=C/c2ccccc2O)CC/N=C\c2cccc1c2O.
What is the InChIKey of 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol?
The InChIKey is WHCADGVQNMMURN-YGAVPXKBSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-21-25-9-4-7-23(28(25)35)19-31-13-16-33(15-12-30-18-22-6-2-3-11-27(22)34)17-14-32-20-24-8-5-10-26(21)29(24)36/h2-11,18-20,34-36H,1,12-17H2/b30-18+,31-19-,32-20-.
What are the key properties of 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol?
12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol has a molecular weight of 482.58 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[(2-hydroxyphenyl)methylideneamino]ethyl]-2-methylidene-9,12,15-triazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),8,15,17(21),18-octaene-21,22-diol is sourced from PubChem (CID 136903530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).