tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

C27H32N4O5S — CID 135342528

IUPACtert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C3C(C)C3CS(C)(=O)=O)cc2c1
InChIInChI=1S/C27H32N4O5S/c1-15-7-8-28-12-19(15)17-9-18-11-23(31-25(32)24-16(2)21(24)14-37(6,34)35)29-13-20(18)22(10-17)30-26(33)36-27(3,4)5/h7-13,16,21,24H,14H2,1-6H3,(H,30,33)(H,29,31,32)
InChIKeyBACGFPFBJMGYGG-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 135342528) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
PubChem CID135342528
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Nametert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
SMILESCc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C3C(C)C3CS(C)(=O)=O)cc2c1
InChIInChI=1S/C27H32N4O5S/c1-15-7-8-28-12-19(15)17-9-18-11-23(31-25(32)24-16(2)21(24)14-37(6,34)35)29-13-20(18)22(10-17)30-26(33)36-27(3,4)5/h7-13,16,21,24H,14H2,1-6H3,(H,30,33)(H,29,31,32)
InChIKeyBACGFPFBJMGYGG-UHFFFAOYSA-N
XLogP4.82
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[(1S,2S)-2-(isocyanomethyl)-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921338
2-[[8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-2-oxoacetic acid
CID 155478823
tert-butyl N-[3-[[(1S,2S)-2-ethyl-3-methylcyclopropanecarbonyl]amino]-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921398
(1S,2R,3S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
CID 167844823
tert-butyl N-[3-[[(1S,2R)-2-cyanocyclopropanecarbonyl]amino]-6-(4-ethyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921329
tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 135342846
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(phenylmethoxymethyl)cyclopropane-1-carboxamide
CID 135343434
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
tert-butyl N-[3-[(2-cyanocyclopropanecarbonyl)amino]-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 135343036
ethyl (1S,2R,3S)-2-[(dimethylamino)methyl]-3-[[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]carbamoyl]cyclopropane-1-carboxylate
CID 140921271
tert-butyl N-[3-amino-6-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]isoquinolin-8-yl]carbamate
CID 155478479
tert-butyl N-[7-fluoro-3-[[(1R,2S)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
CID 140921392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 135342528) is tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is Cc1ccncc1-c1cc(NC(=O)OC(C)(C)C)c2cnc(NC(=O)C3C(C)C3CS(C)(=O)=O)cc2c1.
What is the InChIKey of tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
The InChIKey is BACGFPFBJMGYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-15-7-8-28-12-19(15)17-9-18-11-23(31-25(32)24-16(2)21(24)14-37(6,34)35)29-13-20(18)22(10-17)30-26(33)36-27(3,4)5/h7-13,16,21,24H,14H2,1-6H3,(H,30,33)(H,29,31,32).
What are the key properties of tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?
tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate has a molecular weight of 524.64 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-methyl-3-(methylsulfonylmethyl)cyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135342528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).