4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H44N4O6 — CID 91572914

IUPAC4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(C)c(C(C)N(C)CC(C)C)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C31H44N4O6/c1-14(2)13-35(7)16(4)18-12-21(36)23-19(15(18)3)10-17-11-20-25(34(5)6)27(38)24(30(33)39)28(32)31(20,41-9)29(40-8)22(17)26(23)37/h12,14,16-17,20,24-25,32,36H,10-11,13H2,1-9H3,(H2,33,39)/b32-28+
InChIKeyKLSVKQWBVOCOEU-VEWQFJOQSA-N
MW568.72 g/mol
LogP2.64
Rot. Bonds8

About 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91572914) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91572914
Molecular FormulaC31H44N4O6
Molecular Weight568.72 g/mol
Exact Mass568.33
IUPAC Name4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(C)c(C(C)N(C)CC(C)C)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C31H44N4O6/c1-14(2)13-35(7)16(4)18-12-21(36)23-19(15(18)3)10-17-11-20-25(34(5)6)27(38)24(30(33)39)28(32)31(20,41-9)29(40-8)22(17)26(23)37/h12,14,16-17,20,24-25,32,36H,10-11,13H2,1-9H3,(H2,33,39)/b32-28+
InChIKeyKLSVKQWBVOCOEU-VEWQFJOQSA-N
XLogP2.64
TPSA146.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-8-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-10-hydroxy-1-imino-12,12a-dimethoxy-3,11-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90722796
7-chloro-4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-8-[[methyl-(1-methylcyclobutyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91098649
8-[[cyclobutylmethyl(methyl)amino]methyl]-4-(dimethylamino)-10-hydroxy-1-imino-7,12,12a-trimethoxy-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91601732
4-(dimethylamino)-10-hydroxy-8-(hydroxymethyl)-7,12a-dimethoxy-12-methyl-1,3,11-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91060038
17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide
CID 91068087
(4S,4aS,5aR,12aR)-4-[ethyl(methyl)amino]-8-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-3,10-dihydroxy-1-imino-7,12,12a-trimethoxy-11-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103816
10-[(cyclopentylamino)methyl]-14-cyclopropyloxy-4-(dimethylamino)-12,14a-dihydroxy-1-imino-3,13-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 91556291
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(1S)-1-(dimethylamino)ethyl]-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123210776
4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-12,13,14a-trihydroxy-1-imino-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 90998496
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[methyl(2-methylpropyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123990686
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-(1-methylimidazol-2-yl)-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123504707
7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1-imino-8-[5-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123758055

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 91572914) is 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(C)c(C(C)N(C)CC(C)C)cc(O)c4C(=O)C3=C(OC)C12OC.
What is the InChIKey of 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KLSVKQWBVOCOEU-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-14(2)13-35(7)16(4)18-12-21(36)23-19(15(18)3)10-17-11-20-25(34(5)6)27(38)24(30(33)39)28(32)31(20,41-9)29(40-8)22(17)26(23)37/h12,14,16-17,20,24-25,32,36H,10-11,13H2,1-9H3,(H2,33,39)/b32-28+.
What are the key properties of 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-7-methyl-8-[1-[methyl(2-methylpropyl)amino]ethyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91572914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).