1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H28N2O7 — CID 54698432

IUPAC1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(CN5CCCCC5)c4CC3CC2CC1=O
InChIInChI=1S/C25H28N2O7/c26-24(33)20-17(29)10-14-8-13-9-15-12(11-27-6-2-1-3-7-27)4-5-16(28)19(15)21(30)18(13)22(31)25(14,34)23(20)32/h4-5,13-14,28,30,32,34H,1-3,6-11H2,(H2,26,33)
InChIKeyRAQSSKQMHJBNJT-UHFFFAOYSA-N
MW468.51 g/mol
LogP1.41
Rot. Bonds3

About 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54698432) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54698432
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(CN5CCCCC5)c4CC3CC2CC1=O
InChIInChI=1S/C25H28N2O7/c26-24(33)20-17(29)10-14-8-13-9-15-12(11-27-6-2-1-3-7-27)4-5-16(28)19(15)21(30)18(13)22(31)25(14,34)23(20)32/h4-5,13-14,28,30,32,34H,1-3,6-11H2,(H2,26,33)
InChIKeyRAQSSKQMHJBNJT-UHFFFAOYSA-N
XLogP1.41
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.41
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
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
(4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596613
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
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-(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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653863
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54690002
(4aS,5aR,12aR)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide
CID 126596668
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433

Frequently Asked Questions

What is the IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54698432) is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-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(CN5CCCCC5)c4CC3CC2CC1=O.
What is the InChIKey of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RAQSSKQMHJBNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c26-24(33)20-17(29)10-14-8-13-9-15-12(11-27-6-2-1-3-7-27)4-5-16(28)19(15)21(30)18(13)22(31)25(14,34)23(20)32/h4-5,13-14,28,30,32,34H,1-3,6-11H2,(H2,26,33).
What are the key properties of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 1.41, 3 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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54698432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).