(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

C24H29N3O4 — CID 40818190

IUPAC(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
SMILESCC(C)C[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29N3O4/c1-15(2)11-20(24(29)26-18-7-8-21-22(13-18)31-10-9-30-21)27-23(28)19-12-16-5-3-4-6-17(16)14-25-19/h3-8,13,15,19-20,25H,9-12,14H2,1-2H3,(H,26,29)(H,27,28)/t19-,20-/m1/s1
InChIKeyUSRGOPGKTINNHO-WOJBJXKFSA-N
MW423.51 g/mol
LogP2.64
Rot. Bonds6

About (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

(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 (PubChem CID 40818190) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40818190
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(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
SMILESCC(C)C[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29N3O4/c1-15(2)11-20(24(29)26-18-7-8-21-22(13-18)31-10-9-30-21)27-23(28)19-12-16-5-3-4-6-17(16)14-25-19/h3-8,13,15,19-20,25H,9-12,14H2,1-2H3,(H,26,29)(H,27,28)/t19-,20-/m1/s1
InChIKeyUSRGOPGKTINNHO-WOJBJXKFSA-N
XLogP2.64
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903692
(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
(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
(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
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4975415
(3R)-N-[(2R)-1-(3,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40745189
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995227
(3S)-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylanilino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994170

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is USRGOPGKTINNHO-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(2)11-20(24(29)26-18-7-8-21-22(13-18)31-10-9-30-21)27-23(28)19-12-16-5-3-4-6-17(16)14-25-19/h3-8,13,15,19-20,25H,9-12,14H2,1-2H3,(H,26,29)(H,27,28)/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40818190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).