(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H27N3O7 — CID 149299230

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=NC/C=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H27N3O7/c1-27-8-4-5-11-6-7-15(29)17-13(11)9-12-10-14-19(28(2)3)21(31)18(24(26)34)23(33)25(14,35)22(32)16(12)20(17)30/h4-7,12,14,19,29-30,33,35H,1,8-10H2,2-3H3,(H2,26,34)/b5-4+/t12-,14-,19-,25-/m0/s1
InChIKeyMOPVOUHLAAIKDF-GNDJSEDRSA-N
MW481.51 g/mol
LogP0.68
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 149299230) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID149299230
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=NC/C=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H27N3O7/c1-27-8-4-5-11-6-7-15(29)17-13(11)9-12-10-14-19(28(2)3)21(31)18(24(26)34)23(33)25(14,35)22(32)16(12)20(17)30/h4-7,12,14,19,29-30,33,35H,1,8-10H2,2-3H3,(H2,26,34)/b5-4+/t12-,14-,19-,25-/m0/s1
InChIKeyMOPVOUHLAAIKDF-GNDJSEDRSA-N
XLogP0.68
TPSA173.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90196709
4-(dimethylamino)-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691984
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475950
(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680246
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(4-methylpiperidin-1-yl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676908
(4R,4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476250
(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461272
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708390
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691946
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475938

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 149299230) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=NC/C=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MOPVOUHLAAIKDF-GNDJSEDRSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-27-8-4-5-11-6-7-15(29)17-13(11)9-12-10-14-19(28(2)3)21(31)18(24(26)34)23(33)25(14,35)22(32)16(12)20(17)30/h4-7,12,14,19,29-30,33,35H,1,8-10H2,2-3H3,(H2,26,34)/b5-4+/t12-,14-,19-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 149299230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).