N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide

C24H28N4O6S — CID 167003487

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
SMILESCS(=O)(=O)N1CC2(C1)Oc1ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O
InChIInChI=1S/C24H28N4O6S/c1-35(32,33)28-14-24(15-28)23(31)26-20-10-17(6-7-21(20)34-24)22(30)25-11-19(29)13-27-9-8-16-4-2-3-5-18(16)12-27/h2-7,10,19,29H,8-9,11-15H2,1H3,(H,25,30)(H,26,31)/t19-/m0/s1
InChIKeyYNVBMZOHIUNQJW-IBGZPJMESA-N
MW500.58 g/mol
LogP0.18
Rot. Bonds6

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide (PubChem CID 167003487) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
PubChem CID167003487
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
SMILESCS(=O)(=O)N1CC2(C1)Oc1ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O
InChIInChI=1S/C24H28N4O6S/c1-35(32,33)28-14-24(15-28)23(31)26-20-10-17(6-7-21(20)34-24)22(30)25-11-19(29)13-27-9-8-16-4-2-3-5-18(16)12-27/h2-7,10,19,29H,8-9,11-15H2,1H3,(H,25,30)(H,26,31)/t19-/m0/s1
InChIKeyYNVBMZOHIUNQJW-IBGZPJMESA-N
XLogP0.18
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-1'-propan-2-ylspiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
CID 167003504
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide
CID 167003506
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3'-ethoxy-3-oxospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-6-carboxamide
CID 167003107
1'-[1-(cyclobutylcarbamoyl)cyclopropanecarbonyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
CID 167003151
1'-(cyclobutanecarbonyl)-6-[[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-hydroxymethyl]spiro[4H-1,4-benzoxazine-2,3'-azetidine]-3-one
CID 170075160
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
(1R,1aR,7bS)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-2-oxo-1,1a,3,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-5-carboxamide
CID 167003730
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[methyl(methylsulfonyl)amino]ethylamino]pyridine-4-carboxamide
CID 123423278
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 123451989

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide (CID 167003487) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide is CS(=O)(=O)N1CC2(C1)Oc1ccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc1NC2=O.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
The InChIKey is YNVBMZOHIUNQJW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-35(32,33)28-14-24(15-28)23(31)26-20-10-17(6-7-21(20)34-24)22(30)25-11-19(29)13-27-9-8-16-4-2-3-5-18(16)12-27/h2-7,10,19,29H,8-9,11-15H2,1H3,(H,25,30)(H,26,31)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide is sourced from PubChem (CID 167003487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).