(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H28N3O7+ — CID 58648073

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(C[n+]2ccccc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H27N3O7/c1-29(2)17-10-14(12-30-6-4-3-5-7-30)22(32)20-16(17)9-13-8-15-11-18(31)21(26(28)36)25(35)27(15,37)24(34)19(13)23(20)33/h3-7,10,13,15,37H,8-9,11-12H2,1-2H3,(H4-,28,31,32,33,34,35,36)/p+1/t13-,15+,27+/m1/s1
InChIKeyOOBBBJLUYVIKCW-SEJHRTTRSA-O
MW506.54 g/mol
LogP0.83
Rot. Bonds4

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648073) has the molecular formula C27H28N3O7+ and a molecular weight of 506.54 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648073
Molecular FormulaC27H28N3O7+
Molecular Weight506.54 g/mol
Exact Mass506.19
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(C[n+]2ccccc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H27N3O7/c1-29(2)17-10-14(12-30-6-4-3-5-7-30)22(32)20-16(17)9-13-8-15-11-18(31)21(26(28)36)25(35)27(15,37)24(34)19(13)23(20)33/h3-7,10,13,15,37H,8-9,11-12H2,1-2H3,(H4-,28,31,32,33,34,35,36)/p+1/t13-,15+,27+/m1/s1
InChIKeyOOBBBJLUYVIKCW-SEJHRTTRSA-O
XLogP0.83
TPSA165.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648073) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C[n+]2ccccc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OOBBBJLUYVIKCW-SEJHRTTRSA-O. The full InChI is InChI=1S/C27H27N3O7/c1-29(2)17-10-14(12-30-6-4-3-5-7-30)22(32)20-16(17)9-13-8-15-11-18(31)21(26(28)36)25(35)27(15,37)24(34)19(13)23(20)33/h3-7,10,13,15,37H,8-9,11-12H2,1-2H3,(H4-,28,31,32,33,34,35,36)/p+1/t13-,15+,27+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 0.83, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(pyridin-1-ium-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).