(4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H29N3O8 — CID 177229020

About (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229020) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229020
• Molecular Formula: C26H29N3O8
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCC5)c4C[C@H]3CC2[C@@H](N2CCOCC2)C1=O
• InChI: InChI=1S/C26H29N3O8/c27-25(35)19-22(32)20(29-6-8-37-9-7-29)14-11-12-10-13-15(28-4-1-5-28)2-3-16(30)18(13)21(31)17(12)23(33)26(14,36)24(19)34/h2-3,12,14,20,30-31,34,36H,1,4-11H2,(H2,27,35)/t12-,14?,20+,26-/m0/s1
• InChIKey: GXIUEZASTHPPKP-AICGBMMZSA-N
• XLogP: -0.06
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229020) is (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCC5)c4C[C@H]3CC2[C@@H](N2CCOCC2)C1=O.

What is the InChIKey of (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GXIUEZASTHPPKP-AICGBMMZSA-N. The full InChI is InChI=1S/C26H29N3O8/c27-25(35)19-22(32)20(29-6-8-37-9-7-29)14-11-12-10-13-15(28-4-1-5-28)2-3-16(30)18(13)21(31)17(12)23(33)26(14,36)24(19)34/h2-3,12,14,20,30-31,34,36H,1,4-11H2,(H2,27,35)/t12-,14?,20+,26-/m0/s1.

What are the key properties of (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of -0.06, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).