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

C30H30N2O8 — CID 54722515

IUPAC7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C30H30N2O8/c1-29(2,3)28(39)32-16-6-4-13(5-7-16)17-8-9-19(33)22-18(17)11-14-10-15-12-20(34)23(27(31)38)26(37)30(15,40)25(36)21(14)24(22)35/h4-9,14-15,33,35,37,40H,10-12H2,1-3H3,(H2,31,38)(H,32,39)
InChIKeyAULWARAFYJZQPQ-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.08
Rot. Bonds3

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

7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722515) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54722515
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C30H30N2O8/c1-29(2,3)28(39)32-16-6-4-13(5-7-16)17-8-9-19(33)22-18(17)11-14-10-15-12-20(34)23(27(31)38)26(37)30(15,40)25(36)21(14)24(22)35/h4-9,14-15,33,35,37,40H,10-12H2,1-3H3,(H2,31,38)(H,32,39)
InChIKeyAULWARAFYJZQPQ-UHFFFAOYSA-N
XLogP3.08
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(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-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229590
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
(4aS,5aR,12aR)-7-(4-chlorocyclopenta-1,3-dien-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647458
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229552

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 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) is 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)C(=O)Nc1ccc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)cc1.
What is the InChIKey of 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AULWARAFYJZQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-29(2,3)28(39)32-16-6-4-13(5-7-16)17-8-9-19(33)22-18(17)11-14-10-15-12-20(34)23(27(31)38)26(37)30(15,40)25(36)21(14)24(22)35/h4-9,14-15,33,35,37,40H,10-12H2,1-3H3,(H2,31,38)(H,32,39).
What are the key properties of 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 3.08, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).