N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide

C24H28N4O — CID 139448764

IUPACN-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
SMILESCn1cc(-c2ccc3c(c2)C(C(=O)NC24CC5CC(CC(C5)C2)C4)=NCC3)cn1
InChIInChI=1S/C24H28N4O/c1-28-14-20(13-26-28)19-3-2-18-4-5-25-22(21(18)9-19)23(29)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2-3,9,13-17H,4-8,10-12H2,1H3,(H,27,29)
InChIKeyQEZLLDAIRPWSBK-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.52
Rot. Bonds3

About N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide

N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 139448764) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
PubChem CID139448764
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC NameN-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide
SMILESCn1cc(-c2ccc3c(c2)C(C(=O)NC24CC5CC(CC(C5)C2)C4)=NCC3)cn1
InChIInChI=1S/C24H28N4O/c1-28-14-20(13-26-28)19-3-2-18-4-5-25-22(21(18)9-19)23(29)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2-3,9,13-17H,4-8,10-12H2,1H3,(H,27,29)
InChIKeyQEZLLDAIRPWSBK-UHFFFAOYSA-N
XLogP3.52
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide (CID 139448764) is N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide is Cn1cc(-c2ccc3c(c2)C(C(=O)NC24CC5CC(CC(C5)C2)C4)=NCC3)cn1.
What is the InChIKey of N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is QEZLLDAIRPWSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-28-14-20(13-26-28)19-3-2-18-4-5-25-22(21(18)9-19)23(29)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2-3,9,13-17H,4-8,10-12H2,1H3,(H,27,29).
What are the key properties of N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide?
N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 388.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 139448764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).