(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H40FN3O7 — CID 67813433

IUPAC(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CC5CC5)CC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H40FN3O7/c1-30(2,3)13-35(11-14-6-7-14)12-16-10-19(36)21-17(23(16)32)8-15-9-18-24(34(4)5)26(38)22(29(33)41)28(40)31(18,42)27(39)20(15)25(21)37/h10,14-15,18,24,36-37,40,42H,6-9,11-13H2,1-5H3,(H2,33,41)/t15-,18-,24-,31-/m0/s1
InChIKeyADQUEMFWRPKHEW-DFVDBEAHSA-N
MW585.67 g/mol
LogP2.36
Rot. Bonds7

About (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67813433) has the molecular formula C31H40FN3O7 and a molecular weight of 585.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67813433
Molecular FormulaC31H40FN3O7
Molecular Weight585.67 g/mol
Exact Mass585.29
IUPAC Name(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CC5CC5)CC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C31H40FN3O7/c1-30(2,3)13-35(11-14-6-7-14)12-16-10-19(36)21-17(23(16)32)8-15-9-18-24(34(4)5)26(38)22(29(33)41)28(40)31(18,42)27(39)20(15)25(21)37/h10,14-15,18,24,36-37,40,42H,6-9,11-13H2,1-5H3,(H2,33,41)/t15-,18-,24-,31-/m0/s1
InChIKeyADQUEMFWRPKHEW-DFVDBEAHSA-N
XLogP2.36
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.67
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-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)-8-[[cycloheptylmethyl(propyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814821
(4S,4aS,5aR,12aR)-8-[[cyclohexyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813112
(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclopropylmethyl(3,3-dimethylbutyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816118
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817661
(4S,4aS,5aR,12aR)-8-[[cyclopropyl(ethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816351
(4S,4aS,5aR,12aR)-7-chloro-8-[[cyclohexylmethyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816092
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[2-[2,2-dimethylpropyl(methyl)amino]propan-2-yl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816023
(4S,4aS,5aR,12aR)-8-[[benzyl(propyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814777
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[methyl(oxolan-3-ylmethyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813276
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[3-hydroxypropyl(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813562
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-(methylaminomethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713869
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methyl-propylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813163

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67813433) is (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CN(CC5CC5)CC(C)(C)C)c(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ADQUEMFWRPKHEW-DFVDBEAHSA-N. The full InChI is InChI=1S/C31H40FN3O7/c1-30(2,3)13-35(11-14-6-7-14)12-16-10-19(36)21-17(23(16)32)8-15-9-18-24(34(4)5)26(38)22(29(33)41)28(40)31(18,42)27(39)20(15)25(21)37/h10,14-15,18,24,36-37,40,42H,6-9,11-13H2,1-5H3,(H2,33,41)/t15-,18-,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 2.36, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67813433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).