(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H23NO6 — CID 55937358

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc2c(COC(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C27H23NO6/c1-16-9-10-21-20(13-24(29)34-25(21)17(16)2)15-33-27(31)22-12-18-6-3-4-7-19(18)14-28(22)26(30)23-8-5-11-32-23/h3-11,13,22H,12,14-15H2,1-2H3/t22-/m0/s1
InChIKeyAKWYCALYHROLBZ-QFIPXVFZSA-N
MW457.48 g/mol
LogP4.31
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55937358) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55937358
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCc1ccc2c(COC(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C27H23NO6/c1-16-9-10-21-20(13-24(29)34-25(21)17(16)2)15-33-27(31)22-12-18-6-3-4-7-19(18)14-28(22)26(30)23-8-5-11-32-23/h3-11,13,22H,12,14-15H2,1-2H3/t22-/m0/s1
InChIKeyAKWYCALYHROLBZ-QFIPXVFZSA-N
XLogP4.31
TPSA89.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399583
(4-cyanophenyl)methyl (3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2460726
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399470
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368710
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 7841115
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937576
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399602
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937153
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3877621
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399621

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55937358) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1ccc2c(COC(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccco3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is AKWYCALYHROLBZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23NO6/c1-16-9-10-21-20(13-24(29)34-25(21)17(16)2)15-33-27(31)22-12-18-6-3-4-7-19(18)14-28(22)26(30)23-8-5-11-32-23/h3-11,13,22H,12,14-15H2,1-2H3/t22-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55937358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).