methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H27N3O4 — CID 121034921

IUPACmethyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOc1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)cc1
InChIInChI=1S/C22H27N3O4/c1-3-4-13-29-20-9-7-18(8-10-20)23-21(26)24-19-6-5-16-11-12-25(22(27)28-2)15-17(16)14-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H2,23,24,26)
InChIKeyKRKIZFILDNOXCZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.63
Rot. Bonds6

About methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034921) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034921
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCOc1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)cc1
InChIInChI=1S/C22H27N3O4/c1-3-4-13-29-20-9-7-18(8-10-20)23-21(26)24-19-6-5-16-11-12-25(22(27)28-2)15-17(16)14-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H2,23,24,26)
InChIKeyKRKIZFILDNOXCZ-UHFFFAOYSA-N
XLogP4.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
2-(4-ethylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943044
1-(4-butoxyphenyl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea
CID 90524964
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
methyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20871848
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
1-(4-butoxyphenyl)-3-(1-ethyl-2-oxo-3H-indol-5-yl)urea
CID 30375820

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034921) is methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOc1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)cc1.
What is the InChIKey of methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KRKIZFILDNOXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-4-13-29-20-9-7-18(8-10-20)23-21(26)24-19-6-5-16-11-12-25(22(27)28-2)15-17(16)14-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H2,23,24,26).
What are the key properties of methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).