1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H24N2O9 — CID 54698544

IUPAC1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCONC(=O)c1cccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C27H24N2O9/c1-38-29-26(36)12-4-2-3-11(7-12)15-5-6-17(30)20-16(15)9-13-8-14-10-18(31)21(25(28)35)24(34)27(14,37)23(33)19(13)22(20)32/h2-7,13-14,30,32,34,37H,8-10H2,1H3,(H2,28,35)(H,29,36)
InChIKeyKCGPNWMIBMNXIS-UHFFFAOYSA-N
MW520.49 g/mol
LogP1.38
Rot. Bonds4

About 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54698544) has the molecular formula C27H24N2O9 and a molecular weight of 520.49 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54698544
Molecular FormulaC27H24N2O9
Molecular Weight520.49 g/mol
Exact Mass520.15
IUPAC Name1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCONC(=O)c1cccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C27H24N2O9/c1-38-29-26(36)12-4-2-3-11(7-12)15-5-6-17(30)20-16(15)9-13-8-14-10-18(31)21(25(28)35)24(34)27(14,37)23(33)19(13)22(20)32/h2-7,13-14,30,32,34,37H,8-10H2,1H3,(H2,28,35)(H,29,36)
InChIKeyKCGPNWMIBMNXIS-UHFFFAOYSA-N
XLogP1.38
TPSA196.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-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

Related Compounds

(4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121481753
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-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505448
(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
(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-3,12-dioxo-7-[3-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698457
(4aS,5aR,12aR)-7-[3-[[(2-ethoxy-2-hydroxyethyl)amino]-hydroxymethyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118016076
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
methyl 2-[[3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,7-trihydroxy-6a-iodooxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate
CID 134184800
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 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54698544) is 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CONC(=O)c1cccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.
What is the InChIKey of 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KCGPNWMIBMNXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O9/c1-38-29-26(36)12-4-2-3-11(7-12)15-5-6-17(30)20-16(15)9-13-8-14-10-18(31)21(25(28)35)24(34)27(14,37)23(33)19(13)22(20)32/h2-7,13-14,30,32,34,37H,8-10H2,1H3,(H2,28,35)(H,29,36).
What are the key properties of 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 520.49 g/mol, XLogP of 1.38, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54698544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).