(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate

C33H28N2O10 — CID 54722412

IUPAC(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate
SMILESCOc1ccc(OC(=O)Nc2ccc(-c3ccc(O)c4c3CC3CC5CC(=O)C(C(N)=O)=C(O)C5(O)C(=O)C3=C4O)cc2)cc1
InChIInChI=1S/C33H28N2O10/c1-44-19-6-8-20(9-7-19)45-32(42)35-18-4-2-15(3-5-18)21-10-11-23(36)26-22(21)13-16-12-17-14-24(37)27(31(34)41)30(40)33(17,43)29(39)25(16)28(26)38/h2-11,16-17,36,38,40,43H,12-14H2,1H3,(H2,34,41)(H,35,42)
InChIKeyXJIDJUOSRZIHBS-UHFFFAOYSA-N
MW612.59 g/mol
LogP3.71
Rot. Bonds5

About (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate

(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate (PubChem CID 54722412) has the molecular formula C33H28N2O10 and a molecular weight of 612.59 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate
PubChem CID54722412
Molecular FormulaC33H28N2O10
Molecular Weight612.59 g/mol
Exact Mass612.17
IUPAC Name(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate
SMILESCOc1ccc(OC(=O)Nc2ccc(-c3ccc(O)c4c3CC3CC5CC(=O)C(C(N)=O)=C(O)C5(O)C(=O)C3=C4O)cc2)cc1
InChIInChI=1S/C33H28N2O10/c1-44-19-6-8-20(9-7-19)45-32(42)35-18-4-2-15(3-5-18)21-10-11-23(36)26-22(21)13-16-12-17-14-24(37)27(31(34)41)30(40)33(17,43)29(39)25(16)28(26)38/h2-11,16-17,36,38,40,43H,12-14H2,1H3,(H2,34,41)(H,35,42)
InChIKeyXJIDJUOSRZIHBS-UHFFFAOYSA-N
XLogP3.71
TPSA205.71 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate with MolForge

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Related Compounds

7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722515
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
CID 148675461
(4-methylphenyl) N-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)carbamate
CID 54723095
(4-methoxyphenyl) 2-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]acetate
CID 58648055
(5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[4-(methyliminomethylamino)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;molecular hydrogen
CID 159311428
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[5-(methoxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170228
1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698532
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(12aR)-1,10,11,12a-tetrahydroxy-7-(1-methylpyrazol-4-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229100
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate?
The IUPAC name of (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate (CID 54722412) is (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate?
The canonical SMILES for (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate is COc1ccc(OC(=O)Nc2ccc(-c3ccc(O)c4c3CC3CC5CC(=O)C(C(N)=O)=C(O)C5(O)C(=O)C3=C4O)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate?
The InChIKey is XJIDJUOSRZIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O10/c1-44-19-6-8-20(9-7-19)45-32(42)35-18-4-2-15(3-5-18)21-10-11-23(36)26-22(21)13-16-12-17-14-24(37)27(31(34)41)30(40)33(17,43)29(39)25(16)28(26)38/h2-11,16-17,36,38,40,43H,12-14H2,1H3,(H2,34,41)(H,35,42).
What are the key properties of (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate?
(4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate has a molecular weight of 612.59 g/mol, XLogP of 3.71, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) N-[4-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)phenyl]carbamate is sourced from PubChem (CID 54722412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).