1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H24N2O7 — CID 177229477

IUPAC1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4CC3CC2CC1=O
InChIInChI=1S/C23H24N2O7/c24-22(31)18-15(27)9-11-7-10-8-12-13(25-5-1-2-6-25)3-4-14(26)17(12)19(28)16(10)20(29)23(11,32)21(18)30/h3-4,10-11,26,28,30,32H,1-2,5-9H2,(H2,24,31)
InChIKeyIMBVFGKWEIFBPS-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.02
Rot. Bonds2

About 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229477) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229477
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4CC3CC2CC1=O
InChIInChI=1S/C23H24N2O7/c24-22(31)18-15(27)9-11-7-10-8-12-13(25-5-1-2-6-25)3-4-14(26)17(12)19(28)16(10)20(29)23(11,32)21(18)30/h3-4,10-11,26,28,30,32H,1-2,5-9H2,(H2,24,31)
InChIKeyIMBVFGKWEIFBPS-UHFFFAOYSA-N
XLogP1.02
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,10,11,12a-tetrahydroxy-3,12-dioxo-7-piperidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698431
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(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
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698432
(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-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-methyl-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229645
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
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
7-(2,4-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722454
7-(2-aminopyrimidin-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722460

Frequently Asked Questions

What is the IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229477) is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4CC3CC2CC1=O.
What is the InChIKey of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IMBVFGKWEIFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c24-22(31)18-15(27)9-11-7-10-8-12-13(25-5-1-2-6-25)3-4-14(26)17(12)19(28)16(10)20(29)23(11,32)21(18)30/h3-4,10-11,26,28,30,32H,1-2,5-9H2,(H2,24,31).
What are the key properties of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 1.02, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).