2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione

C24H27NO6 — CID 10598463

IUPAC2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C([C@H]2C[C@@H](C(=O)N3CCOCC3)Cc3ccccc32)=C(C)C1=O
InChIInChI=1S/C24H27NO6/c1-14-19(21(27)23(30-3)22(29-2)20(14)26)18-13-16(12-15-6-4-5-7-17(15)18)24(28)25-8-10-31-11-9-25/h4-7,16,18H,8-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyNIAQZBQQRXAPKP-WMZOPIPTSA-N
MW425.48 g/mol
LogP2.16
Rot. Bonds4

About 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10598463) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10598463
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C([C@H]2C[C@@H](C(=O)N3CCOCC3)Cc3ccccc32)=C(C)C1=O
InChIInChI=1S/C24H27NO6/c1-14-19(21(27)23(30-3)22(29-2)20(14)26)18-13-16(12-15-6-4-5-7-17(15)18)24(28)25-8-10-31-11-9-25/h4-7,16,18H,8-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyNIAQZBQQRXAPKP-WMZOPIPTSA-N
XLogP2.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl)-morpholin-4-ylmethanone
CID 143426982
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one
CID 134140599
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-(1,4-oxazepan-4-yl)methanone
CID 70718890
1-(2-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 18886001
[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid
CID 90106877
2-[3-(morpholine-4-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]acetic acid
CID 118657178
morpholin-4-yl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanone
CID 819622
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
1-(2-methoxyphenyl)-4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55340090
[(2S,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120929180

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione (CID 10598463) is 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C([C@H]2C[C@@H](C(=O)N3CCOCC3)Cc3ccccc32)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NIAQZBQQRXAPKP-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H27NO6/c1-14-19(21(27)23(30-3)22(29-2)20(14)26)18-13-16(12-15-6-4-5-7-17(15)18)24(28)25-8-10-31-11-9-25/h4-7,16,18H,8-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 425.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10598463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).