methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate

C22H24N2O3 — CID 155957258

IUPACmethyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)CCC1
InChIInChI=1S/C22H24N2O3/c1-27-21(26)22(9-3-10-22)18-4-2-5-19(13-18)24-20(25)16-7-6-15-8-11-23-14-17(15)12-16/h2,4-7,12-13,23H,3,8-11,14H2,1H3,(H,24,25)
InChIKeyLQPSTKFHYJDKLH-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.18
Rot. Bonds4

About methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate

methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate (PubChem CID 155957258) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate
PubChem CID155957258
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namemethyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)CCC1
InChIInChI=1S/C22H24N2O3/c1-27-21(26)22(9-3-10-22)18-4-2-5-19(13-18)24-20(25)16-7-6-15-8-11-23-14-17(15)12-16/h2,4-7,12-13,23H,3,8-11,14H2,1H3,(H,24,25)
InChIKeyLQPSTKFHYJDKLH-UHFFFAOYSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate
CID 167852729
N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055574
N-[(1-ethylcyclobutyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 105056005
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901337
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
N-[3-[methyl(propan-2-yl)amino]phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 119046224
N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055579
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 116963958
N-(3-methylsulfanylphenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9402797

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate (CID 155957258) is methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)CCC1.
What is the InChIKey of methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate?
The InChIKey is LQPSTKFHYJDKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-27-21(26)22(9-3-10-22)18-4-2-5-19(13-18)24-20(25)16-7-6-15-8-11-23-14-17(15)12-16/h2,4-7,12-13,23H,3,8-11,14H2,1H3,(H,24,25).
What are the key properties of methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate?
methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 155957258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).