tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate

C25H31N5O5 — CID 59341077

IUPACtert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
SMILESCOc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(NC(=O)N(C)Cc3cccnc3)c2c1
InChIInChI=1S/C25H31N5O5/c1-25(2,3)35-24(32)28-14-20-22-18(10-17(33-5)11-21(22)34-6)19(13-27-20)29-23(31)30(4)15-16-8-7-9-26-12-16/h7-13H,14-15H2,1-6H3,(H,28,32)(H,29,31)
InChIKeyDUZLCWDEZTVGRW-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate

tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate (PubChem CID 59341077) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
PubChem CID59341077
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Nametert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
SMILESCOc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(NC(=O)N(C)Cc3cccnc3)c2c1
InChIInChI=1S/C25H31N5O5/c1-25(2,3)35-24(32)28-14-20-22-18(10-17(33-5)11-21(22)34-6)19(13-27-20)29-23(31)30(4)15-16-8-7-9-26-12-16/h7-13H,14-15H2,1-6H3,(H,28,32)(H,29,31)
InChIKeyDUZLCWDEZTVGRW-UHFFFAOYSA-N
XLogP4.34
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate with MolForge

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Related Compounds

3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 59341069
tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68614645
6,8-dimethoxy-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]isoquinoline-4-carboxylic acid
CID 59341098
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873
3,5-dimethoxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 6734292
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
2-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 78806852
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
3-methoxy-N-methyl-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 86932709
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate (CID 59341077) is tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate is COc1cc(OC)c2c(CNC(=O)OC(C)(C)C)ncc(NC(=O)N(C)Cc3cccnc3)c2c1.
What is the InChIKey of tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate?
The InChIKey is DUZLCWDEZTVGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-25(2,3)35-24(32)28-14-20-22-18(10-17(33-5)11-21(22)34-6)19(13-27-20)29-23(31)30(4)15-16-8-7-9-26-12-16/h7-13H,14-15H2,1-6H3,(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate?
tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate has a molecular weight of 481.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate is sourced from PubChem (CID 59341077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).