4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H32N2O7 — CID 118505112

IUPAC4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC/C=C/c1cc(CCC)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
InChIInChI=1S/C27H32N2O7/c1-5-7-12-9-13(8-6-2)21(30)18-15(12)10-14-11-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(14)22(18)31/h6,8-9,14,16,20,30-31,34,36H,5,7,10-11H2,1-4H3,(H2,28,35)/b8-6+
InChIKeyPBSSQNDIFBXKHC-SOFGYWHQSA-N
MW496.56 g/mol
LogP1.95
Rot. Bonds5

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118505112) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID118505112
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC/C=C/c1cc(CCC)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
InChIInChI=1S/C27H32N2O7/c1-5-7-12-9-13(8-6-2)21(30)18-15(12)10-14-11-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(14)22(18)31/h6,8-9,14,16,20,30-31,34,36H,5,7,10-11H2,1-4H3,(H2,28,35)/b8-6+
InChIKeyPBSSQNDIFBXKHC-SOFGYWHQSA-N
XLogP1.95
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647605
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163707433
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725513
(4S,12aR)-7-bromo-4-(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59864217
(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162185381
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(ethylaminomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653996
(4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476005
(4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476289
(4S,4aS,5aR,12aR)-9-(3-amino-3-oxopropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147803723
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 158052924

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118505112) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C/C=C/c1cc(CCC)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2.
What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PBSSQNDIFBXKHC-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-5-7-12-9-13(8-6-2)21(30)18-15(12)10-14-11-16-20(29(3)4)23(32)19(26(28)35)25(34)27(16,36)24(33)17(14)22(18)31/h6,8-9,14,16,20,30-31,34,36H,5,7,10-11H2,1-4H3,(H2,28,35)/b8-6+.
What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 496.56 g/mol, XLogP of 1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118505112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).