N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C21H28N2O — CID 59658239

IUPACN-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)C1NCCc2ccccc21
InChIInChI=1S/C21H28N2O/c24-20(19-18-4-2-1-3-17(18)5-6-22-19)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,19,22H,5-13H2,(H,23,24)
InChIKeyVBEYKSXIUABIQX-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.21
Rot. Bonds3

About N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 59658239) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID59658239
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)C1NCCc2ccccc21
InChIInChI=1S/C21H28N2O/c24-20(19-18-4-2-1-3-17(18)5-6-22-19)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,19,22H,5-13H2,(H,23,24)
InChIKeyVBEYKSXIUABIQX-UHFFFAOYSA-N
XLogP3.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 688344
1'-(cis-4-Isopropylcyclohexyl)-1,2-dihydro-3H-spiro[isoquinoline-4,4'-piperidin]-3-one
CID 24776407
(1r,4's)-3,4-Dihydro-2h-Spiro[naphthalene-1,3'-Pyrrolidin]-4'-Yl[(2s,4r)-2,4-Diphenylpiperidin-1-Yl]methanone
CID 54765328
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
Praziquantel, (S)-
CID 1917817
Piperidine Derivative, 6g
CID 24776409
(2S)-2-amino-2-cyclohexyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 23646027
N-[(2S)-1-(4-benzylpiperazin-1-yl)-3-phenylpropan-2-yl]adamantane-1-carboxamide;dihydrochloride
CID 10460034
2-[2-(4-Phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771951
N-[(2R)-1-[[(2R)-1-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 44437979

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 59658239) is N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)C1NCCc2ccccc21.
What is the InChIKey of N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is VBEYKSXIUABIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c24-20(19-18-4-2-1-3-17(18)5-6-22-19)23-13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,19,22H,5-13H2,(H,23,24).
What are the key properties of N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 324.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 59658239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).