tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C25H33N3O4S — CID 163801134

IUPACtert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C25H33N3O4S/c1-25(2,3)32-24(31)28-11-9-21-19(15-28)12-22(33-21)23(30)26-13-20(29)16-27-10-8-17-6-4-5-7-18(17)14-27/h4-7,12,20,29H,8-11,13-16H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyNFBIXPXYQKIXML-FQEVSTJZSA-N
MW471.62 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 163801134) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID163801134
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nametert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2C1
InChIInChI=1S/C25H33N3O4S/c1-25(2,3)32-24(31)28-11-9-21-19(15-28)12-22(33-21)23(30)26-13-20(29)16-27-10-8-17-6-4-5-7-18(17)14-27/h4-7,12,20,29H,8-11,13-16H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyNFBIXPXYQKIXML-FQEVSTJZSA-N
XLogP3.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 155520189
5-(4-bromobenzoyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 155534884
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 151898253
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
CID 144655554
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142428400
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 163801134) is tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2C1.
What is the InChIKey of tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is NFBIXPXYQKIXML-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-25(2,3)32-24(31)28-11-9-21-19(15-28)12-22(33-21)23(30)26-13-20(29)16-27-10-8-17-6-4-5-7-18(17)14-27/h4-7,12,20,29H,8-11,13-16H2,1-3H3,(H,26,30)/t20-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 163801134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).