(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H29N3O7 — CID 118085380

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118085380) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 118085380
• Molecular Formula: C25H29N3O7
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.20
• IUPAC Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CNC5CCNCC5)c4O)C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C25H29N3O7/c26-24(34)19-16(29)9-14-8-13-7-11-1-2-12(10-28-15-3-5-27-6-4-15)20(30)17(11)21(31)18(13)22(32)25(14,35)23(19)33/h1-2,13-15,27-28,30-31,33,35H,3-10H2,(H2,26,34)/t13-,14-,25-/m0/s1
• InChIKey: ZWSBFWHBYSGAPC-DZWULXIXSA-N
• XLogP: 0.27
• TPSA: 182.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118085380) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CNC5CCNCC5)c4O)C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is ZWSBFWHBYSGAPC-DZWULXIXSA-N. The full InChI is InChI=1S/C25H29N3O7/c26-24(34)19-16(29)9-14-8-13-7-11-1-2-12(10-28-15-3-5-27-6-4-15)20(30)17(11)21(31)18(13)22(32)25(14,35)23(19)33/h1-2,13-15,27-28,30-31,33,35H,3-10H2,(H2,26,34)/t13-,14-,25-/m0/s1.

What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 0.27, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118085380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).