(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C31H37N3O8 — CID 91238305

IUPAC(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)c(-c5ccoc5)cc(CN5CCCCC5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C31H37N3O8/c1-33(2)24-20-12-16-10-18-17(13-34-7-4-3-5-8-34)11-19(15-6-9-42-14-15)25(35)22(18)26(36)21(16)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6,9,11,14,16,20-21,23-24,27,35,37,41H,3-5,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,20-,21?,23?,24-,27?,31-/m1/s1
InChIKeyGGDMFDBXULGQDX-BFBKGXQWSA-N
MW579.65 g/mol
LogP0.90
Rot. Bonds5

About (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91238305) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID91238305
Molecular FormulaC31H37N3O8
Molecular Weight579.65 g/mol
Exact Mass579.26
IUPAC Name(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)c(-c5ccoc5)cc(CN5CCCCC5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C31H37N3O8/c1-33(2)24-20-12-16-10-18-17(13-34-7-4-3-5-8-34)11-19(15-6-9-42-14-15)25(35)22(18)26(36)21(16)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6,9,11,14,16,20-21,23-24,27,35,37,41H,3-5,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,20-,21?,23?,24-,27?,31-/m1/s1
InChIKeyGGDMFDBXULGQDX-BFBKGXQWSA-N
XLogP0.90
TPSA174.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91512708
(4R,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91453468
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-(piperidin-1-ylmethyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185051
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7,9-diethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91018470
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91260560
(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90740022
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90952846
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90942731
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91446485
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91035224
(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
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123494768

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91238305) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)c(-c5ccoc5)cc(CN5CCCCC5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is GGDMFDBXULGQDX-BFBKGXQWSA-N. The full InChI is InChI=1S/C31H37N3O8/c1-33(2)24-20-12-16-10-18-17(13-34-7-4-3-5-8-34)11-19(15-6-9-42-14-15)25(35)22(18)26(36)21(16)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6,9,11,14,16,20-21,23-24,27,35,37,41H,3-5,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,20-,21?,23?,24-,27?,31-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-9-(furan-3-yl)-3,10,12a-trihydroxy-1,11,12-trioxo-7-(piperidin-1-ylmethyl)-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91238305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).