3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile

C19H21N5 — CID 3159270

IUPAC3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
SMILESCc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2
InChIInChI=1S/C19H21N5/c1-13-14-8-9-23(11-10-22(2)3)19(14)24-17-7-5-4-6-16(17)21-18(24)15(13)12-20/h4-7H,8-11H2,1-3H3
InChIKeyDJFHXCQDOPXQJX-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.59
Rot. Bonds3

About 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile

3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile (PubChem CID 3159270) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
PubChem CID3159270
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC Name3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
SMILESCc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2
InChIInChI=1S/C19H21N5/c1-13-14-8-9-23(11-10-22(2)3)19(14)24-17-7-5-4-6-16(17)21-18(24)15(13)12-20/h4-7H,8-11H2,1-3H3
InChIKeyDJFHXCQDOPXQJX-UHFFFAOYSA-N
XLogP2.59
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile 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]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile (CID 3159270) is 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile is Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
The InChIKey is DJFHXCQDOPXQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5/c1-13-14-8-9-23(11-10-22(2)3)19(14)24-17-7-5-4-6-16(17)21-18(24)15(13)12-20/h4-7H,8-11H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile?
3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile has a molecular weight of 319.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile is sourced from PubChem (CID 3159270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).