tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate

C18H29N3O3 — CID 110456679

IUPACtert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
SMILESCOc1ccc(N)c2c1CCN(CCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-9-5-10-21-11-8-13-14(12-21)15(19)6-7-16(13)23-4/h6-7H,5,8-12,19H2,1-4H3,(H,20,22)
InChIKeyQAKQEMXGPGVVNV-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate

tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate (PubChem CID 110456679) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
PubChem CID110456679
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
SMILESCOc1ccc(N)c2c1CCN(CCCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-9-5-10-21-11-8-13-14(12-21)15(19)6-7-16(13)23-4/h6-7H,5,8-12,19H2,1-4H3,(H,20,22)
InChIKeyQAKQEMXGPGVVNV-UHFFFAOYSA-N
XLogP2.55
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110456851
tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456692
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
tert-butyl N-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]carbamate
CID 110457194
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate (CID 110456679) is tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate is COc1ccc(N)c2c1CCN(CCCNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
The InChIKey is QAKQEMXGPGVVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2,3)24-17(22)20-9-5-10-21-11-8-13-14(12-21)15(19)6-7-16(13)23-4/h6-7H,5,8-12,19H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate?
tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(8-amino-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate is sourced from PubChem (CID 110456679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).