4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C28H38N4O7 — CID 143580518

IUPAC4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCNCc1cc(N(C)C)c2c(c1O)C(=O)C1=C(OCCOC)C3C(=O)C(C(N)=O)=C(O)C(N(C)C)C3CC1C2
InChIInChI=1S/C28H38N4O7/c1-30-12-14-11-17(31(2)3)15-9-13-10-16-20(25(35)21(28(29)37)26(36)22(16)32(4)5)27(39-8-7-38-6)18(13)24(34)19(15)23(14)33/h11,13,16,20,22,30,33,36H,7-10,12H2,1-6H3,(H2,29,37)
InChIKeyBTPLZGQRFQQEGH-UHFFFAOYSA-N
MW542.63 g/mol
LogP0.90
Rot. Bonds9

About 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 143580518) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID143580518
Molecular FormulaC28H38N4O7
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Name4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCNCc1cc(N(C)C)c2c(c1O)C(=O)C1=C(OCCOC)C3C(=O)C(C(N)=O)=C(O)C(N(C)C)C3CC1C2
InChIInChI=1S/C28H38N4O7/c1-30-12-14-11-17(31(2)3)15-9-13-10-16-20(25(35)21(28(29)37)26(36)22(16)32(4)5)27(39-8-7-38-6)18(13)24(34)19(15)23(14)33/h11,13,16,20,22,30,33,36H,7-10,12H2,1-6H3,(H2,29,37)
InChIKeyBTPLZGQRFQQEGH-UHFFFAOYSA-N
XLogP0.90
TPSA154.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium
CID 143580539
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
(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
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
[8-(3-acetylphenyl)-3-carbamoyl-10-(dimethylamino)-2,7-dihydroxy-5-methoxy-4,6-dioxo-1,4a,11,11a,12,12a-hexahydrotetracen-1-yl]-dimethylazanium
CID 163689552
(4S,4aS,5aR,12aR)-9-[(cyclopropylmethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653925
methyl 4-[[[9-carbamoyl-10-cyclopropylidene-4-(dimethylamino)-1,8,12-trihydroxy-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]methylamino]methyl]benzoate
CID 71159470
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 143580518) is 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CNCc1cc(N(C)C)c2c(c1O)C(=O)C1=C(OCCOC)C3C(=O)C(C(N)=O)=C(O)C(N(C)C)C3CC1C2.
What is the InChIKey of 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is BTPLZGQRFQQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7/c1-30-12-14-11-17(31(2)3)15-9-13-10-16-20(25(35)21(28(29)37)26(36)22(16)32(4)5)27(39-8-7-38-6)18(13)24(34)19(15)23(14)33/h11,13,16,20,22,30,33,36H,7-10,12H2,1-6H3,(H2,29,37).
What are the key properties of 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 0.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 143580518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).