4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide

C20H21N3O6 — CID 137270252

IUPAC4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide
SMILES[H]/N=C1\C(O)=C(C[C@H]2CC(=O)c3c(O)ccc(N(C)C)c3C2)C(=O)C(O)=C1C(N)=O
InChIInChI=1S/C20H21N3O6/c1-23(2)11-3-4-12(24)14-9(11)5-8(7-13(14)25)6-10-17(26)16(21)15(20(22)29)19(28)18(10)27/h3-4,8,21,24,26,28H,5-7H2,1-2H3,(H2,22,29)/b21-16-/t8-/m0/s1
InChIKeyMXTNTIKZJVMZCX-IDBGXDATSA-N
MW399.40 g/mol
LogP1.31
Rot. Bonds4

About 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide

4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide (PubChem CID 137270252) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide
PubChem CID137270252
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide
SMILES[H]/N=C1\C(O)=C(C[C@H]2CC(=O)c3c(O)ccc(N(C)C)c3C2)C(=O)C(O)=C1C(N)=O
InChIInChI=1S/C20H21N3O6/c1-23(2)11-3-4-12(24)14-9(11)5-8(7-13(14)25)6-10-17(26)16(21)15(20(22)29)19(28)18(10)27/h3-4,8,21,24,26,28H,5-7H2,1-2H3,(H2,22,29)/b21-16-/t8-/m0/s1
InChIKeyMXTNTIKZJVMZCX-IDBGXDATSA-N
XLogP1.31
TPSA165.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 175666276
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide
CID 118082982
(4Z)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 59603277
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-N,N-dimethyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-amine oxide
CID 170454130
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(3S,7R,8S,10R)-13-(dimethylamino)-3,6,7,16-tetrahydroxy-2,4,18-trioxopentacyclo[8.8.0.01,7.03,8.012,17]octadeca-5,12,14,16-tetraene-5-carboxamide
CID 54738040
2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 123354681
(4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 170456273
(4R,4aR,5aS,12aS)-12a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171726300

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide?
The IUPAC name of 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide (CID 137270252) is 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide.
What is the SMILES notation for 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide?
The canonical SMILES for 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide is [H]/N=C1\C(O)=C(C[C@H]2CC(=O)c3c(O)ccc(N(C)C)c3C2)C(=O)C(O)=C1C(N)=O.
What is the InChIKey of 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide?
The InChIKey is MXTNTIKZJVMZCX-IDBGXDATSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-23(2)11-3-4-12(24)14-9(11)5-8(7-13(14)25)6-10-17(26)16(21)15(20(22)29)19(28)18(10)27/h3-4,8,21,24,26,28H,5-7H2,1-2H3,(H2,22,29)/b21-16-/t8-/m0/s1.
What are the key properties of 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide?
4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-8-(dimethylamino)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,5-dihydroxy-6-imino-3-oxocyclohexa-1,4-diene-1-carboxamide is sourced from PubChem (CID 137270252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).