tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate

C31H41N3O9 — CID 171038269

IUPACtert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1c2c(c(CNC(=O)CC3(c4oc(C)cc(=O)c4O)CCN(C(=O)OC(C)(C)C)CC3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C31H41N3O9/c1-18-13-22(35)24(37)28(42-18)31(8-11-34(12-9-31)29(38)43-30(2,3)4)14-23(36)32-15-20-19-7-10-33(5)16-21(19)25(39-6)27-26(20)40-17-41-27/h13,37H,7-12,14-17H2,1-6H3,(H,32,36)
InChIKeyWTYFMANUQFZXKS-UHFFFAOYSA-N
MW599.68 g/mol
LogP3.35
Rot. Bonds6

About tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 171038269) has the molecular formula C31H41N3O9 and a molecular weight of 599.68 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID171038269
Molecular FormulaC31H41N3O9
Molecular Weight599.68 g/mol
Exact Mass599.28
IUPAC Nametert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOc1c2c(c(CNC(=O)CC3(c4oc(C)cc(=O)c4O)CCN(C(=O)OC(C)(C)C)CC3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C31H41N3O9/c1-18-13-22(35)24(37)28(42-18)31(8-11-34(12-9-31)29(38)43-30(2,3)4)14-23(36)32-15-20-19-7-10-33(5)16-21(19)25(39-6)27-26(20)40-17-41-27/h13,37H,7-12,14-17H2,1-6H3,(H,32,36)
InChIKeyWTYFMANUQFZXKS-UHFFFAOYSA-N
XLogP3.35
TPSA140.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidine-1-carboxylate
CID 171038347
2-[1-benzyl-4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)acetamide;hydrochloride
CID 163332118
tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69445767
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
1-O-tert-butyl 4-O-methyl 4-(5-methyl-1,2-oxazol-3-yl)piperidine-1,4-dicarboxylate
CID 172630737
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 11-methyl-3-oxo-6,7,9,10-tetrahydro-4H-pyrano[3,2-h][3]benzazepine-8-carboxylate
CID 147687529
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate (CID 171038269) is tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate is COc1c2c(c(CNC(=O)CC3(c4oc(C)cc(=O)c4O)CCN(C(=O)OC(C)(C)C)CC3)c3c1OCO3)CCN(C)C2.
What is the InChIKey of tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is WTYFMANUQFZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O9/c1-18-13-22(35)24(37)28(42-18)31(8-11-34(12-9-31)29(38)43-30(2,3)4)14-23(36)32-15-20-19-7-10-33(5)16-21(19)25(39-6)27-26(20)40-17-41-27/h13,37H,7-12,14-17H2,1-6H3,(H,32,36).
What are the key properties of tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171038269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).