methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

C30H30FN3O4 — CID 126718745

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4cnc(OC)c(F)c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C30H30FN3O4/c1-30(2,3)16-26(35)34(27-24-11-10-22(29(36)38-5)14-21(24)12-13-32-27)18-19-6-8-20(9-7-19)23-15-25(31)28(37-4)33-17-23/h6-15,17H,16,18H2,1-5H3
InChIKeyVSYBEIPMVGYYER-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.20
Rot. Bonds7

About methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718745) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718745
Molecular FormulaC30H30FN3O4
Molecular Weight515.59 g/mol
Exact Mass515.22
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4cnc(OC)c(F)c4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C30H30FN3O4/c1-30(2,3)16-26(35)34(27-24-11-10-22(29(36)38-5)14-21(24)12-13-32-27)18-19-6-8-20(9-7-19)23-15-25(31)28(37-4)33-17-23/h6-15,17H,16,18H2,1-5H3
InChIKeyVSYBEIPMVGYYER-UHFFFAOYSA-N
XLogP6.20
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N,N-dimethyl-benzamide
CID 53312066
(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
3-methoxy-N-(3-(pyridin-2-yl)isoquinolin-1-yl)benzamide
CID 14040418
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methoxybenzamide
CID 67976750
N-[7-(6-methoxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 68095488
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-3-methoxybenzamide
CID 71115240
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-methoxybenzamide
CID 71115356
Methyl 1-(N-((4''-(difluoromethyl)-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718624
Methyl 1-(N-((3''-chloro-4''-(trifluoromethoxy)-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718743
Methyl 1-(N-((2'',3''-difluoro-4''-methoxy-[1,1''-biphenyl]-4-yl)methyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718889
Methyl 1-(N-(4-(2,2-difluorobenzo[d][1,3] dioxol-5-yl)benzyl)-3,3-dimethylbutanamido) isoquinoline-6-carboxylate
CID 126718891
4-methoxy-N-(7-methyl-3-(2-pyridinyl)-1-isoquinolinyl)benzamide
CID 10339071

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718745) is methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4cnc(OC)c(F)c4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is VSYBEIPMVGYYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-30(2,3)16-26(35)34(27-24-11-10-22(29(36)38-5)14-21(24)12-13-32-27)18-19-6-8-20(9-7-19)23-15-25(31)28(37-4)33-17-23/h6-15,17H,16,18H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-(5-fluoro-6-methoxy-3-pyridinyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).