(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C15H22N2O3 — CID 104896569

IUPAC(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOC(OC)C(C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O3/c1-10(15(19-2)20-3)17-14(18)13-8-11-6-4-5-7-12(11)9-16-13/h4-7,10,13,15-16H,8-9H2,1-3H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyVWBRAYUKZNQSEF-HQVZTVAUSA-N
MW278.35 g/mol
LogP0.82
Rot. Bonds5

About (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896569) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896569
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOC(OC)C(C)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H22N2O3/c1-10(15(19-2)20-3)17-14(18)13-8-11-6-4-5-7-12(11)9-16-13/h4-7,10,13,15-16H,8-9H2,1-3H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyVWBRAYUKZNQSEF-HQVZTVAUSA-N
XLogP0.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
N-(1-methoxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65048853
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896569) is (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COC(OC)C(C)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VWBRAYUKZNQSEF-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(15(19-2)20-3)17-14(18)13-8-11-6-4-5-7-12(11)9-16-13/h4-7,10,13,15-16H,8-9H2,1-3H3,(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).