(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H37F3N4O7 — CID 54699207

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CN2CCCC(C(F)(F)F)C2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H37F3N4O7/c1-35(2)18-10-14(11-37-7-5-6-15(12-37)30(31,32)33)23(38)20-16(18)8-13-9-17-22(36(3)4)25(40)21(28(34)43)27(42)29(17,44)26(41)19(13)24(20)39/h10,13,15,17,22,38-39,42,44H,5-9,11-12H2,1-4H3,(H2,34,43)/t13?,15?,17?,22-,29-/m0/s1
InChIKeyHGMWKVQVPRXIAX-OGOLGDCKSA-N
MW622.64 g/mol
LogP1.80
Rot. Bonds5

About (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54699207) has the molecular formula C30H37F3N4O7 and a molecular weight of 622.64 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54699207
Molecular FormulaC30H37F3N4O7
Molecular Weight622.64 g/mol
Exact Mass622.26
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CN2CCCC(C(F)(F)F)C2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H37F3N4O7/c1-35(2)18-10-14(11-37-7-5-6-15(12-37)30(31,32)33)23(38)20-16(18)8-13-9-17-22(36(3)4)25(40)21(28(34)43)27(42)29(17,44)26(41)19(13)24(20)39/h10,13,15,17,22,38-39,42,44H,5-9,11-12H2,1-4H3,(H2,34,43)/t13?,15?,17?,22-,29-/m0/s1
InChIKeyHGMWKVQVPRXIAX-OGOLGDCKSA-N
XLogP1.80
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.64
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-9-(6-azaspiro[2.5]octan-6-ylmethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71243292
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(3,3-dimethylazetidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71243309
[4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
CID 147173887
(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
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157116183
(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158229446
(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
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147568453
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663
9-(3-cyclohexylpropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 76793400
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653984
(1S,4aR,11aR,12aS)-3-acetyl-8-(6-azaspiro[2.5]octan-6-ylmethyl)-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 90244569

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54699207) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CN2CCCC(C(F)(F)F)C2)c(O)c2c1CC1CC3[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,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HGMWKVQVPRXIAX-OGOLGDCKSA-N. The full InChI is InChI=1S/C30H37F3N4O7/c1-35(2)18-10-14(11-37-7-5-6-15(12-37)30(31,32)33)23(38)20-16(18)8-13-9-17-22(36(3)4)25(40)21(28(34)43)27(42)29(17,44)26(41)19(13)24(20)39/h10,13,15,17,22,38-39,42,44H,5-9,11-12H2,1-4H3,(H2,34,43)/t13?,15?,17?,22-,29-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54699207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).