methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate

C19H21N3O3 — CID 140654603

IUPACmethyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(NC(=O)[C@H]2NCCc3ccccc32)cc1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)21-12-13-6-8-15(9-7-13)22-18(23)17-16-5-3-2-4-14(16)10-11-20-17/h2-9,17,20H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyHTSJROPMCNAVQG-KRWDZBQOSA-N
MW339.40 g/mol
LogP2.37
Rot. Bonds4

About methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate

methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 140654603) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate
PubChem CID140654603
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(NC(=O)[C@H]2NCCc3ccccc32)cc1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)21-12-13-6-8-15(9-7-13)22-18(23)17-16-5-3-2-4-14(16)10-11-20-17/h2-9,17,20H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyHTSJROPMCNAVQG-KRWDZBQOSA-N
XLogP2.37
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
N-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62996110
N-(3-hydroxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107701348
N-(3-bromo-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107583487
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62842961
ethyl 4-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)butanoate
CID 64575997
N-[4-(thiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 86780202
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864
N-[(3-methyl-2-pyridinyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 63306571
N-(5-ethyl-1H-pyrazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 104617918
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103814825

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate (CID 140654603) is methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate is COC(=O)NCc1ccc(NC(=O)[C@H]2NCCc3ccccc32)cc1.
What is the InChIKey of methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate?
The InChIKey is HTSJROPMCNAVQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-19(24)21-12-13-6-8-15(9-7-13)22-18(23)17-16-5-3-2-4-14(16)10-11-20-17/h2-9,17,20H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate?
methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 339.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 140654603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).