(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

C23H28N3O4+ — CID 7553470

IUPAC(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O4/c1-14(2)9-19(23(28)25-17-7-8-20-21(11-17)30-13-29-20)26-22(27)18-10-15-5-3-4-6-16(15)12-24-18/h3-8,11,14,18-19,24H,9-10,12-13H2,1-2H3,(H,25,28)(H,26,27)/p+1/t18-,19+/m0/s1
InChIKeyFSSWUDMQQDPNJI-RBUKOAKNSA-O
MW410.49 g/mol
LogP1.57
Rot. Bonds6

About (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7553470) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7553470
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O4/c1-14(2)9-19(23(28)25-17-7-8-20-21(11-17)30-13-29-20)26-22(27)18-10-15-5-3-4-6-16(15)12-24-18/h3-8,11,14,18-19,24H,9-10,12-13H2,1-2H3,(H,25,28)(H,26,27)/p+1/t18-,19+/m0/s1
InChIKeyFSSWUDMQQDPNJI-RBUKOAKNSA-O
XLogP1.57
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7581605
(3R)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40805767
(3R)-N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40818190
(3S)-N-[(2R)-4-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 8015835
(3S)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7094991
(3S)-N-[(2S,3S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40870565
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
(3S)-N-[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995216
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]pyrrolidine-2-carboxamide
CID 11876666
(3R)-N-[(2R,3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894641

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide (CID 7553470) is (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is CC(C)C[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is FSSWUDMQQDPNJI-RBUKOAKNSA-O. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)9-19(23(28)25-17-7-8-20-21(11-17)30-13-29-20)26-22(27)18-10-15-5-3-4-6-16(15)12-24-18/h3-8,11,14,18-19,24H,9-10,12-13H2,1-2H3,(H,25,28)(H,26,27)/p+1/t18-,19+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide?
(3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-4-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7553470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).