(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H36FN3O7 — CID 54680912

IUPAC(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)N(C)Cc1cc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)ccc1F
InChIInChI=1S/C32H36FN3O7/c1-14(2)36(5)13-17-10-15(6-8-21(17)33)18-7-9-22(37)24-19(18)11-16-12-20-26(35(3)4)28(39)25(31(34)42)30(41)32(20,43)29(40)23(16)27(24)38/h6-10,14,16,20,26,37-38,41,43H,11-13H2,1-5H3,(H2,34,42)/t16?,20?,26-,32-/m0/s1
InChIKeySJDNWBNCPBTNTA-HILKCMEFSA-N
MW593.65 g/mol
LogP2.61
Rot. Bonds6

About (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680912) has the molecular formula C32H36FN3O7 and a molecular weight of 593.65 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54680912
Molecular FormulaC32H36FN3O7
Molecular Weight593.65 g/mol
Exact Mass593.25
IUPAC Name(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)N(C)Cc1cc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)ccc1F
InChIInChI=1S/C32H36FN3O7/c1-14(2)36(5)13-17-10-15(6-8-21(17)33)18-7-9-22(37)24-19(18)11-16-12-20-26(35(3)4)28(39)25(31(34)42)30(41)32(20,43)29(40)23(16)27(24)38/h6-10,14,16,20,26,37-38,41,43H,11-13H2,1-5H3,(H2,34,42)/t16?,20?,26-,32-/m0/s1
InChIKeySJDNWBNCPBTNTA-HILKCMEFSA-N
XLogP2.61
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-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)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807
4-(dimethylamino)-7-(4-fluoro-3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692012
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158864703
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461455
(4S,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylcarbamoyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475531
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713444
propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 137476474
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426
(4R,4aS,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-5-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476445
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461437

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680912) is (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)N(C)Cc1cc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)ccc1F.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SJDNWBNCPBTNTA-HILKCMEFSA-N. The full InChI is InChI=1S/C32H36FN3O7/c1-14(2)36(5)13-17-10-15(6-8-21(17)33)18-7-9-22(37)24-19(18)11-16-12-20-26(35(3)4)28(39)25(31(34)42)30(41)32(20,43)29(40)23(16)27(24)38/h6-10,14,16,20,26,37-38,41,43H,11-13H2,1-5H3,(H2,34,42)/t16?,20?,26-,32-/m0/s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 2.61, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-7-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).