7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

C22H25N3 — CID 53250936

IUPAC7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESCc1ccc(CCc2ccc3[nH]c4c(c3c2)CN2CCC4CC2)cn1
InChIInChI=1S/C22H25N3/c1-15-2-3-17(13-23-15)5-4-16-6-7-21-19(12-16)20-14-25-10-8-18(9-11-25)22(20)24-21/h2-3,6-7,12-13,18,24H,4-5,8-11,14H2,1H3
InChIKeyJJXLWIQSAHDTOZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.35
Rot. Bonds3

About 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (PubChem CID 53250936) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
PubChem CID53250936
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESCc1ccc(CCc2ccc3[nH]c4c(c3c2)CN2CCC4CC2)cn1
InChIInChI=1S/C22H25N3/c1-15-2-3-17(13-23-15)5-4-16-6-7-21-19(12-16)20-14-25-10-8-18(9-11-25)22(20)24-21/h2-3,6-7,12-13,18,24H,4-5,8-11,14H2,1H3
InChIKeyJJXLWIQSAHDTOZ-UHFFFAOYSA-N
XLogP4.35
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (CID 53250936) is 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is Cc1ccc(CCc2ccc3[nH]c4c(c3c2)CN2CCC4CC2)cn1.
What is the InChIKey of 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The InChIKey is JJXLWIQSAHDTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-15-2-3-17(13-23-15)5-4-16-6-7-21-19(12-16)20-14-25-10-8-18(9-11-25)22(20)24-21/h2-3,6-7,12-13,18,24H,4-5,8-11,14H2,1H3.
What are the key properties of 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene has a molecular weight of 331.46 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-methyl-3-pyridinyl)ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 53250936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).