(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C15H21N3O3 — CID 104896839

IUPAC(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOCCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H21N3O3/c1-21-7-6-16-14(19)10-18-15(20)13-8-11-4-2-3-5-12(11)9-17-13/h2-5,13,17H,6-10H2,1H3,(H,16,19)(H,18,20)/t13-/m0/s1
InChIKeyARORMHIGHSFBCE-ZDUSSCGKSA-N
MW291.35 g/mol
LogP-0.42
Rot. Bonds6

About (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896839) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896839
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOCCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H21N3O3/c1-21-7-6-16-14(19)10-18-15(20)13-8-11-4-2-3-5-12(11)9-17-13/h2-5,13,17H,6-10H2,1H3,(H,16,19)(H,18,20)/t13-/m0/s1
InChIKeyARORMHIGHSFBCE-ZDUSSCGKSA-N
XLogP-0.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
N-[2-(2-hydroxyethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61275820
(3R)-N-(3-hydroxy-4-methoxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106247547
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3S)-N-(3-propoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896803
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65048853
(3S)-N-[2-[methyl(propan-2-yl)amino]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896465
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896839) is (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COCCNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is ARORMHIGHSFBCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-7-6-16-14(19)10-18-15(20)13-8-11-4-2-3-5-12(11)9-17-13/h2-5,13,17H,6-10H2,1H3,(H,16,19)(H,18,20)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 291.35 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).