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

C31H42N4O7 — CID 91601732

IUPAC8-[[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
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(OC)c(CN(C)CC5CCC5)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C31H42N4O7/c1-34(2)24-19-11-16-10-18-22(20(36)12-17(27(18)40-4)14-35(3)13-15-8-7-9-15)25(37)21(16)29(41-5)31(19,42-6)28(32)23(26(24)38)30(33)39/h12,15-16,19,23-24,32,36H,7-11,13-14H2,1-6H3,(H2,33,39)/b32-28+
InChIKeyIGGMOQZBFNRVKV-VEWQFJOQSA-N
MW582.70 g/mol
LogP1.93
Rot. Bonds9

About 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

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 (PubChem CID 91601732) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID91601732
Molecular FormulaC31H42N4O7
Molecular Weight582.70 g/mol
Exact Mass582.31
IUPAC Name8-[[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
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(OC)c(CN(C)CC5CCC5)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C31H42N4O7/c1-34(2)24-19-11-16-10-18-22(20(36)12-17(27(18)40-4)14-35(3)13-15-8-7-9-15)25(37)21(16)29(41-5)31(19,42-6)28(32)23(26(24)38)30(33)39/h12,15-16,19,23-24,32,36H,7-11,13-14H2,1-6H3,(H2,33,39)/b32-28+
InChIKeyIGGMOQZBFNRVKV-VEWQFJOQSA-N
XLogP1.93
TPSA155.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817337
(4S,4aS,5aR,12aR)-4-(dimethylamino)-12-hydroperoxy-1,10,12a-trihydroxy-7-methoxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126664098
(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
(4S,4aS,5aR,12aR)-8-[[cyclopentylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126663778
(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
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)-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123362215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(OC)c(CN(C)CC5CCC5)cc(O)c4C(=O)C3=C(OC)C12OC.
What is the InChIKey of 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?
The InChIKey is IGGMOQZBFNRVKV-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-34(2)24-19-11-16-10-18-22(20(36)12-17(27(18)40-4)14-35(3)13-15-8-7-9-15)25(37)21(16)29(41-5)31(19,42-6)28(32)23(26(24)38)30(33)39/h12,15-16,19,23-24,32,36H,7-11,13-14H2,1-6H3,(H2,33,39)/b32-28+.
What are the key properties of 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?
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 has a molecular weight of 582.70 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91601732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).