1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H23NO7 — CID 54722301

IUPAC1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCOc1cccc2c1C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2
InChIInChI=1S/C22H23NO7/c1-2-6-30-14-5-3-4-10-7-11-8-12-9-13(24)17(21(23)28)20(27)22(12,29)19(26)16(11)18(25)15(10)14/h3-5,11-12,25,27,29H,2,6-9H2,1H3,(H2,23,28)
InChIKeyDSAYNZXCOXBQAM-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.51
Rot. Bonds4

About 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722301) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54722301
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCOc1cccc2c1C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2
InChIInChI=1S/C22H23NO7/c1-2-6-30-14-5-3-4-10-7-11-8-12-9-13(24)17(21(23)28)20(27)22(12,29)19(26)16(11)18(25)15(10)14/h3-5,11-12,25,27,29H,2,6-9H2,1H3,(H2,23,28)
InChIKeyDSAYNZXCOXBQAM-UHFFFAOYSA-N
XLogP1.51
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
(4aS,5aR,12aR)-10-butoxy-7-[4-(dimethylamino)phenyl]-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647435
ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647918
(4aS,5aR,12aR)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505996
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158162852
(4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54712477
(4aS,5aR,12aR)-9-amino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680465
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
7-(dimethylamino)-9-(3-ethoxyphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722761

Frequently Asked Questions

What is the IUPAC name of 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722301) is 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCOc1cccc2c1C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2.
What is the InChIKey of 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DSAYNZXCOXBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-2-6-30-14-5-3-4-10-7-11-8-12-9-13(24)17(21(23)28)20(27)22(12,29)19(26)16(11)18(25)15(10)14/h3-5,11-12,25,27,29H,2,6-9H2,1H3,(H2,23,28).
What are the key properties of 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).