6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H25N5O — CID 138010512

IUPAC6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc2c(c1)CCN(C(=O)NCc1nn(CC)nc1C)C2
InChIInChI=1S/C18H25N5O/c1-4-14-6-7-16-12-22(9-8-15(16)10-14)18(24)19-11-17-13(3)20-23(5-2)21-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,24)
InChIKeyMFNFTDIDQLOZQL-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.44
Rot. Bonds4

About 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 138010512) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID138010512
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc2c(c1)CCN(C(=O)NCc1nn(CC)nc1C)C2
InChIInChI=1S/C18H25N5O/c1-4-14-6-7-16-12-22(9-8-15(16)10-14)18(24)19-11-17-13(3)20-23(5-2)21-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,24)
InChIKeyMFNFTDIDQLOZQL-UHFFFAOYSA-N
XLogP2.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 138010512) is 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCc1ccc2c(c1)CCN(C(=O)NCc1nn(CC)nc1C)C2.
What is the InChIKey of 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MFNFTDIDQLOZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-4-14-6-7-16-12-22(9-8-15(16)10-14)18(24)19-11-17-13(3)20-23(5-2)21-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,24).
What are the key properties of 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 138010512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).