(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C20H21N3O4 — CID 7620449

IUPAC(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-12(19(24)23-15-6-7-17-18(9-15)27-11-26-17)22-20(25)16-8-13-4-2-3-5-14(13)10-21-16/h2-7,9,12,16,21H,8,10-11H2,1H3,(H,22,25)(H,23,24)/t12-,16-/m0/s1
InChIKeyHWZNOCCEAGAHOW-LRDDRELGSA-N
MW367.41 g/mol
LogP1.57
Rot. Bonds4

About (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7620449) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7620449
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-12(19(24)23-15-6-7-17-18(9-15)27-11-26-17)22-20(25)16-8-13-4-2-3-5-14(13)10-21-16/h2-7,9,12,16,21H,8,10-11H2,1H3,(H,22,25)(H,23,24)/t12-,16-/m0/s1
InChIKeyHWZNOCCEAGAHOW-LRDDRELGSA-N
XLogP1.57
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide
CID 3240990
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
N-(2-(benzo[d][1,3]dioxol-5-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)cyclohexanecarboxamide
CID 22583924
3-(1,3-Benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 46911723
3-(1,3-Benzodioxol-5-yl)-3-[[5-oxo-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pentanoyl]amino]propanoic acid;hydrochloride
CID 49862105
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 863856
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
CID 2409944
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-N'-(2-phenylethyl)ethane-1,2-diamide
CID 3154023
N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
CID 4005106

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7620449) is (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is HWZNOCCEAGAHOW-LRDDRELGSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12(19(24)23-15-6-7-17-18(9-15)27-11-26-17)22-20(25)16-8-13-4-2-3-5-14(13)10-21-16/h2-7,9,12,16,21H,8,10-11H2,1H3,(H,22,25)(H,23,24)/t12-,16-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7620449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).