(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C38H48N4O11 — CID 118016120

IUPAC(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1NNc1ccc(O)c2c1C(C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C38H48N4O11/c1-4-6-12-52-26-18-23(42-10-14-51-15-11-42)27(53-13-7-5-2)17-22(26)41-40-21-8-9-24(43)30-28(21)19(3)29-32(34(30)46)36(48)38(50)20(33(29)45)16-25(44)31(35(38)47)37(39)49/h8-9,17-20,29,33,40-41,43,45-47,50H,4-7,10-16H2,1-3H3,(H2,39,49)/t19?,20-,29-,33-,38-/m1/s1
InChIKeyFVXJLUSJHGENFE-KENUJUAZSA-N
MW736.82 g/mol
LogP3.59
Rot. Bonds13

About (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118016120) has the molecular formula C38H48N4O11 and a molecular weight of 736.82 g/mol. Its IUPAC name is (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID118016120
Molecular FormulaC38H48N4O11
Molecular Weight736.82 g/mol
Exact Mass736.33
IUPAC Name(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1NNc1ccc(O)c2c1C(C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C38H48N4O11/c1-4-6-12-52-26-18-23(42-10-14-51-15-11-42)27(53-13-7-5-2)17-22(26)41-40-21-8-9-24(43)30-28(21)19(3)29-32(34(30)46)36(48)38(50)20(33(29)45)16-25(44)31(35(38)47)37(39)49/h8-9,17-20,29,33,40-41,43,45-47,50H,4-7,10-16H2,1-3H3,(H2,39,49)/t19?,20-,29-,33-,38-/m1/s1
InChIKeyFVXJLUSJHGENFE-KENUJUAZSA-N
XLogP3.59
TPSA233.37 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.82
LogP ≤ 53.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118016120) is (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1NNc1ccc(O)c2c1C(C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O.
What is the InChIKey of (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FVXJLUSJHGENFE-KENUJUAZSA-N. The full InChI is InChI=1S/C38H48N4O11/c1-4-6-12-52-26-18-23(42-10-14-51-15-11-42)27(53-13-7-5-2)17-22(26)41-40-21-8-9-24(43)30-28(21)19(3)29-32(34(30)46)36(48)38(50)20(33(29)45)16-25(44)31(35(38)47)37(39)49/h8-9,17-20,29,33,40-41,43,45-47,50H,4-7,10-16H2,1-3H3,(H2,39,49)/t19?,20-,29-,33-,38-/m1/s1.
What are the key properties of (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 736.82 g/mol, XLogP of 3.59, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118016120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).