N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane

C22H29N3O2S — CID 162003399

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1.S
InChIInChI=1S/C22H27N3O2.H2S/c26-21(16-24-11-9-17-5-1-3-7-19(17)14-24)13-23-22(27)25-12-10-18-6-2-4-8-20(18)15-25;/h1-8,21,26H,9-16H2,(H,23,27);1H2/t21-;/m0./s1
InChIKeyYSMZHFNHARZXQY-BOXHHOBZSA-N
MW399.56 g/mol
LogP2.29
Rot. Bonds4

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane (PubChem CID 162003399) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
PubChem CID162003399
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1.S
InChIInChI=1S/C22H27N3O2.H2S/c26-21(16-24-11-9-17-5-1-3-7-19(17)14-24)13-23-22(27)25-12-10-18-6-2-4-8-20(18)15-25;/h1-8,21,26H,9-16H2,(H,23,27);1H2/t21-;/m0./s1
InChIKeyYSMZHFNHARZXQY-BOXHHOBZSA-N
XLogP2.29
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
CID 162157988
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 142428388
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
CID 158609349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
3-(2,3-dihydro-1H-imidazol-4-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
CID 142428276
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
CID 126546069
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
CID 142428249

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane (CID 162003399) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1.S.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane?
The InChIKey is YSMZHFNHARZXQY-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H27N3O2.H2S/c26-21(16-24-11-9-17-5-1-3-7-19(17)14-24)13-23-22(27)25-12-10-18-6-2-4-8-20(18)15-25;/h1-8,21,26H,9-16H2,(H,23,27);1H2/t21-;/m0./s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane has a molecular weight of 399.56 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane is sourced from PubChem (CID 162003399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).