N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide

C22H28N4O2 — CID 133081880

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)C1CNNC1c1ccccc1
InChIInChI=1S/C22H28N4O2/c27-19(15-26-11-10-16-6-4-5-9-18(16)14-26)12-23-22(28)20-13-24-25-21(20)17-7-2-1-3-8-17/h1-9,19-21,24-25,27H,10-15H2,(H,23,28)
InChIKeyKIMFMTGSRHGVSJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP0.99
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide (PubChem CID 133081880) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide
PubChem CID133081880
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)C1CNNC1c1ccccc1
InChIInChI=1S/C22H28N4O2/c27-19(15-26-11-10-16-6-4-5-9-18(16)14-26)12-23-22(28)20-13-24-25-21(20)17-7-2-1-3-8-17/h1-9,19-21,24-25,27H,10-15H2,(H,23,28)
InChIKeyKIMFMTGSRHGVSJ-UHFFFAOYSA-N
XLogP0.99
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxamide
CID 166299269
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2-oxazole-3-carboxamide
CID 97237895
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-2-azaspiro[4.5]decane-8-carboxamide
CID 166285273
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
CID 126546069
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide (CID 133081880) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)C1CNNC1c1ccccc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide?
The InChIKey is KIMFMTGSRHGVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-19(15-26-11-10-16-6-4-5-9-18(16)14-26)12-23-22(28)20-13-24-25-21(20)17-7-2-1-3-8-17/h1-9,19-21,24-25,27H,10-15H2,(H,23,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpyrazolidine-4-carboxamide is sourced from PubChem (CID 133081880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).