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

C30H39ClN4O6 — CID 91098649

IUPAC7-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
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(CN(C)C5(C)CCC5)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C30H39ClN4O6/c1-29(8-7-9-29)35(4)13-15-12-18(36)20-16(22(15)31)10-14-11-17-23(34(2)3)25(38)21(28(33)39)26(32)30(17,41-6)27(40-5)19(14)24(20)37/h12,14,17,21,23,32,36H,7-11,13H2,1-6H3,(H2,33,39)/b32-26+
InChIKeyAUCFNPBQDGMJGQ-HMZBKAONSA-N
MW587.12 g/mol
LogP2.71
Rot. Bonds7

About 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

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 (PubChem CID 91098649) has the molecular formula C30H39ClN4O6 and a molecular weight of 587.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID91098649
Molecular FormulaC30H39ClN4O6
Molecular Weight587.12 g/mol
Exact Mass586.26
IUPAC Name7-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
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(CN(C)C5(C)CCC5)cc(O)c4C(=O)C3=C(OC)C12OC
InChIInChI=1S/C30H39ClN4O6/c1-29(8-7-9-29)35(4)13-15-12-18(36)20-16(22(15)31)10-14-11-17-23(34(2)3)25(38)21(28(33)39)26(32)30(17,41-6)27(40-5)19(14)24(20)37/h12,14,17,21,23,32,36H,7-11,13H2,1-6H3,(H2,33,39)/b32-26+
InChIKeyAUCFNPBQDGMJGQ-HMZBKAONSA-N
XLogP2.71
TPSA146.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.12
LogP ≤ 52.71
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'}

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Related Compounds

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)-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)-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
(3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide
CID 126663986
(4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123340761
(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide
CID 126663946
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)-7-chloro-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123142237
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)C)C2CC3Cc4c(Cl)c(CN(C)C5(C)CCC5)cc(O)c4C(=O)C3=C(OC)C12OC.
What is the InChIKey of 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?
The InChIKey is AUCFNPBQDGMJGQ-HMZBKAONSA-N. The full InChI is InChI=1S/C30H39ClN4O6/c1-29(8-7-9-29)35(4)13-15-12-18(36)20-16(22(15)31)10-14-11-17-23(34(2)3)25(38)21(28(33)39)26(32)30(17,41-6)27(40-5)19(14)24(20)37/h12,14,17,21,23,32,36H,7-11,13H2,1-6H3,(H2,33,39)/b32-26+.
What are the key properties of 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?
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 has a molecular weight of 587.12 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).