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

C23H25N3O4S — CID 167003506

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CSC1)O2
InChIInChI=1S/C23H25N3O4S/c27-18(12-26-8-7-15-3-1-2-4-17(15)11-26)10-24-21(28)16-5-6-20-19(9-16)25-22(29)23(30-20)13-31-14-23/h1-6,9,18,27H,7-8,10-14H2,(H,24,28)(H,25,29)
InChIKeyWVBOEIGEICEVNH-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.65
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide (PubChem CID 167003506) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide
PubChem CID167003506
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CSC1)O2
InChIInChI=1S/C23H25N3O4S/c27-18(12-26-8-7-15-3-1-2-4-17(15)11-26)10-24-21(28)16-5-6-20-19(9-16)25-22(29)23(30-20)13-31-14-23/h1-6,9,18,27H,7-8,10-14H2,(H,24,28)(H,25,29)
InChIKeyWVBOEIGEICEVNH-UHFFFAOYSA-N
XLogP1.65
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(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
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
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]-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]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 123451989
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide (CID 167003506) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CSC1)O2.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide?
The InChIKey is WVBOEIGEICEVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-18(12-26-8-7-15-3-1-2-4-17(15)11-26)10-24-21(28)16-5-6-20-19(9-16)25-22(29)23(30-20)13-31-14-23/h1-6,9,18,27H,7-8,10-14H2,(H,24,28)(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxospiro[4H-1,4-benzoxazine-2,3'-thietane]-6-carboxamide is sourced from PubChem (CID 167003506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).