3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide

C24H34N4O7 — CID 123929696

IUPAC3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
SMILESCN(C)c1cc(CN)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1C2=O
InChIInChI=1S/C24H34N4O7/c1-27(2)15-7-12(9-25)21(32)20-13(15)5-11-6-14(16(10-29)28(3)4)24(35,17(30)8-18(26)31)23(34)19(11)22(20)33/h7,11,14,16,19,29,32,35H,5-6,8-10,25H2,1-4H3,(H2,26,31)/t11-,14-,16+,19?,24+/m0/s1
InChIKeyLAHRSCFAJQHYEX-MDSJBETMSA-N
MW490.56 g/mol
LogP-1.42
Rot. Bonds8

About 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide

3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide (PubChem CID 123929696) has the molecular formula C24H34N4O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
PubChem CID123929696
Molecular FormulaC24H34N4O7
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
SMILESCN(C)c1cc(CN)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1C2=O
InChIInChI=1S/C24H34N4O7/c1-27(2)15-7-12(9-25)21(32)20-13(15)5-11-6-14(16(10-29)28(3)4)24(35,17(30)8-18(26)31)23(34)19(11)22(20)33/h7,11,14,16,19,29,32,35H,5-6,8-10,25H2,1-4H3,(H2,26,31)/t11-,14-,16+,19?,24+/m0/s1
InChIKeyLAHRSCFAJQHYEX-MDSJBETMSA-N
XLogP-1.42
TPSA187.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
CID 123627523
3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
CID 158200065
methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate
CID 118082755
3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
CID 118082754
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methylsulfinylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91183645
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2-fluoroethylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91359935
3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
CID 118082901
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(2-methylpropylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90726570
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
The IUPAC name of 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide (CID 123929696) is 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
The canonical SMILES for 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide is CN(C)c1cc(CN)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1C2=O.
What is the InChIKey of 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
The InChIKey is LAHRSCFAJQHYEX-MDSJBETMSA-N. The full InChI is InChI=1S/C24H34N4O7/c1-27(2)15-7-12(9-25)21(32)20-13(15)5-11-6-14(16(10-29)28(3)4)24(35,17(30)8-18(26)31)23(34)19(11)22(20)33/h7,11,14,16,19,29,32,35H,5-6,8-10,25H2,1-4H3,(H2,26,31)/t11-,14-,16+,19?,24+/m0/s1.
What are the key properties of 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide has a molecular weight of 490.56 g/mol, XLogP of -1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide is sourced from PubChem (CID 123929696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).