(4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H35N3O7 — CID 58461284

IUPAC(4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-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)c(C(C)(C)C)cc(-c5cnc6ccccc6c5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C34H35N3O7/c1-33(2,3)21-13-18(17-10-15-8-6-7-9-22(15)36-14-17)19-11-16-12-20-26(37(4)5)29(40)25(32(35)43)31(42)34(20,44)30(41)23(16)28(39)24(19)27(21)38/h6-10,13-14,16,20,26,38-39,42,44H,11-12H2,1-5H3,(H2,35,43)/t16-,20-,26-,34-/m1/s1
InChIKeyMZHKWIDQDRBOKU-WOUOHINRSA-N
MW597.67 g/mol
LogP3.48
Rot. Bonds3

About (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461284) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58461284
Molecular FormulaC34H35N3O7
Molecular Weight597.67 g/mol
Exact Mass597.25
IUPAC Name(4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-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)c(C(C)(C)C)cc(-c5cnc6ccccc6c5)c4C[C@@H]3C[C@H]12
InChIInChI=1S/C34H35N3O7/c1-33(2,3)21-13-18(17-10-15-8-6-7-9-22(15)36-14-17)19-11-16-12-20-26(37(4)5)29(40)25(32(35)43)31(42)34(20,44)30(41)23(16)28(39)24(19)27(21)38/h6-10,13-14,16,20,26,38-39,42,44H,11-12H2,1-5H3,(H2,35,43)/t16-,20-,26-,34-/m1/s1
InChIKeyMZHKWIDQDRBOKU-WOUOHINRSA-N
XLogP3.48
TPSA174.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461284) is (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-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)c(C(C)(C)C)cc(-c5cnc6ccccc6c5)c4C[C@@H]3C[C@H]12.
What is the InChIKey of (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MZHKWIDQDRBOKU-WOUOHINRSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-33(2,3)21-13-18(17-10-15-8-6-7-9-22(15)36-14-17)19-11-16-12-20-26(37(4)5)29(40)25(32(35)43)31(42)34(20,44)30(41)23(16)28(39)24(19)27(21)38/h6-10,13-14,16,20,26,38-39,42,44H,11-12H2,1-5H3,(H2,35,43)/t16-,20-,26-,34-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 3.48, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).