ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline

C16H21N3 — CID 90989031

IUPACethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline
SMILESCC.CN1C=C(Cn2ccnc2)c2ccccc2C1
InChIInChI=1S/C14H15N3.C2H6/c1-16-8-12-4-2-3-5-14(12)13(9-16)10-17-7-6-15-11-17;1-2/h2-7,9,11H,8,10H2,1H3;1-2H3
InChIKeyHWOGADWSJSOPNU-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.40
Rot. Bonds2

About ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline

ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline (PubChem CID 90989031) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline.

Molecular Properties

Compound Nameethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline
PubChem CID90989031
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Nameethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline
SMILESCC.CN1C=C(Cn2ccnc2)c2ccccc2C1
InChIInChI=1S/C14H15N3.C2H6/c1-16-8-12-4-2-3-5-14(12)13(9-16)10-17-7-6-15-11-17;1-2/h2-7,9,11H,8,10H2,1H3;1-2H3
InChIKeyHWOGADWSJSOPNU-UHFFFAOYSA-N
XLogP3.40
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline?
The IUPAC name of ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline (CID 90989031) is ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline.
What is the SMILES notation for ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline?
The canonical SMILES for ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline is CC.CN1C=C(Cn2ccnc2)c2ccccc2C1.
What is the InChIKey of ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline?
The InChIKey is HWOGADWSJSOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3.C2H6/c1-16-8-12-4-2-3-5-14(12)13(9-16)10-17-7-6-15-11-17;1-2/h2-7,9,11H,8,10H2,1H3;1-2H3.
What are the key properties of ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline?
ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline has a molecular weight of 255.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(imidazol-1-ylmethyl)-2-methyl-1H-isoquinoline is sourced from PubChem (CID 90989031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).