3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one

C22H21N5O2 — CID 135950125

IUPAC3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
SMILESCN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1cccn1C)=N3
InChIInChI=1S/C22H21N5O2/c1-25(2)10-11-27-21(28)14-7-4-6-13-18(14)15(22(27)29)12-16-19(13)24-20(23-16)17-8-5-9-26(17)3/h4-9,12,29H,10-11H2,1-3H3
InChIKeyYRJHVEVVSLLVHQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.19
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one

3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one (PubChem CID 135950125) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
PubChem CID135950125
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one
SMILESCN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1cccn1C)=N3
InChIInChI=1S/C22H21N5O2/c1-25(2)10-11-27-21(28)14-7-4-6-13-18(14)15(22(27)29)12-16-19(13)24-20(23-16)17-8-5-9-26(17)3/h4-9,12,29H,10-11H2,1-3H3
InChIKeyYRJHVEVVSLLVHQ-UHFFFAOYSA-N
XLogP2.19
TPSA75.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one (CID 135950125) is 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one is CN(C)CCn1c(O)c2cc3c(c4cccc(c1=O)c24)=NC(c1cccn1C)=N3.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
The InChIKey is YRJHVEVVSLLVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-25(2)10-11-27-21(28)14-7-4-6-13-18(14)15(22(27)29)12-16-19(13)24-20(23-16)17-8-5-9-26(17)3/h4-9,12,29H,10-11H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one?
3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one has a molecular weight of 387.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-hydroxy-12-(1-methylpyrrol-2-yl)-3,11,13-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,5,7,9(16),10,12,14-heptaen-4-one is sourced from PubChem (CID 135950125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).