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

C27H31N3O7 — CID 177229394

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

(4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229394) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229394
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-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(C5CCC5)c4CC3CC2[C@@H](N2CCNCC2)C1=O
• InChI: InChI=1S/C27H31N3O7/c28-26(36)20-23(33)21(30-8-6-29-7-9-30)16-11-13-10-15-14(12-2-1-3-12)4-5-17(31)19(15)22(32)18(13)24(34)27(16,37)25(20)35/h4-5,12-13,16,21,29,31-32,35,37H,1-3,6-11H2,(H2,28,36)/t13?,16?,21-,27+/m1/s1
• InChIKey: XJPKIEDRKXRWQP-CPWXRBGBSA-N
• XLogP: 0.58
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229394) is (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-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(C5CCC5)c4CC3CC2[C@@H](N2CCNCC2)C1=O.

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

The InChIKey is XJPKIEDRKXRWQP-CPWXRBGBSA-N. The full InChI is InChI=1S/C27H31N3O7/c28-26(36)20-23(33)21(30-8-6-29-7-9-30)16-11-13-10-15-14(12-2-1-3-12)4-5-17(31)19(15)22(32)18(13)24(34)27(16,37)25(20)35/h4-5,12-13,16,21,29,31-32,35,37H,1-3,6-11H2,(H2,28,36)/t13?,16?,21-,27+/m1/s1.

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

(4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 0.58, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-piperazin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).