(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C21H26BrN3O3 — CID 46900131

IUPAC(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(Br)cc1OCCN(C)C)NC2
InChIInChI=1S/C21H26BrN3O3/c1-25(2)8-9-28-20-12-16(22)5-7-18(20)24-21(26)19-11-15-10-17(27-3)6-4-14(15)13-23-19/h4-7,10,12,19,23H,8-9,11,13H2,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyNYZUZYVRXJVKGP-LJQANCHMSA-N
MW448.36 g/mol
LogP3.05
Rot. Bonds7

About (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 46900131) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID46900131
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(Br)cc1OCCN(C)C)NC2
InChIInChI=1S/C21H26BrN3O3/c1-25(2)8-9-28-20-12-16(22)5-7-18(20)24-21(26)19-11-15-10-17(27-3)6-4-14(15)13-23-19/h4-7,10,12,19,23H,8-9,11,13H2,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyNYZUZYVRXJVKGP-LJQANCHMSA-N
XLogP3.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076481
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117075976
N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 66967172
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900592
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117076500
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475
(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896196
(3S)-N-(4-bromo-2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896096
(3R)-N-[2-[3-(dimethylamino)-3-oxopropyl]sulfanyl-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076535
N-(2,4-dimethoxyphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 110860613
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271069
N-(4-acetamido-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119283809

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 46900131) is (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(Br)cc1OCCN(C)C)NC2.
What is the InChIKey of (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is NYZUZYVRXJVKGP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-25(2)8-9-28-20-12-16(22)5-7-18(20)24-21(26)19-11-15-10-17(27-3)6-4-14(15)13-23-19/h4-7,10,12,19,23H,8-9,11,13H2,1-3H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 448.36 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 46900131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).