tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate

C22H25N3O4 — CID 69450581

IUPACtert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate
SMILESCOc1ccccc1NC(=O)Nc1ccc2c(c1)C=CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)25-12-11-15-13-17(10-9-16(15)14-25)23-20(26)24-18-7-5-6-8-19(18)28-4/h5-13H,14H2,1-4H3,(H2,23,24,26)
InChIKeyMNYPZXHDIPWKMX-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate (PubChem CID 69450581) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate
PubChem CID69450581
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate
SMILESCOc1ccccc1NC(=O)Nc1ccc2c(c1)C=CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)25-12-11-15-13-17(10-9-16(15)14-25)23-20(26)24-18-7-5-6-8-19(18)28-4/h5-13H,14H2,1-4H3,(H2,23,24,26)
InChIKeyMNYPZXHDIPWKMX-UHFFFAOYSA-N
XLogP5.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-(2-methoxyphenyl)urea
CID 30372555
1-(2,3-dihydro-1H-indol-5-yl)-3-(2-methoxyphenyl)urea
CID 63252912
1-(3-amino-4-methoxyphenyl)-3-(2-methoxyphenyl)urea
CID 43602334
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
CID 168763596
CID 168763596
1-(2-methoxyphenyl)-3-(1-propylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386154
1-(2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 27870009
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
1-(3-cyano-4-fluorophenyl)-3-(2-methoxyphenyl)urea
CID 62315446
1-(2-methoxyphenyl)-3-(2-methylidene-1,3-dihydroindol-5-yl)urea
CID 165032676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate (CID 69450581) is tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate is COc1ccccc1NC(=O)Nc1ccc2c(c1)C=CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate?
The InChIKey is MNYPZXHDIPWKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)25-12-11-15-13-17(10-9-16(15)14-25)23-20(26)24-18-7-5-6-8-19(18)28-4/h5-13H,14H2,1-4H3,(H2,23,24,26).
What are the key properties of tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-methoxyphenyl)carbamoylamino]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69450581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).