methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate

C34H35N3O10 — CID 91377121

About methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 91377121) has the molecular formula C34H35N3O10 and a molecular weight of 645.66 g/mol. Its IUPAC name is methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
• PubChem CID: 91377121
• Molecular Formula: C34H35N3O10
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.23
• IUPAC Name: methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(CC(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5CC(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)CC1
• InChI: InChI=1S/C34H35N3O10/c1-47-33(45)17-8-10-37(11-9-17)15-25(40)36-20-4-2-16(3-5-20)21-6-7-23(38)27-22(21)13-18-12-19-14-24(39)28(32(35)44)31(43)34(19,46)30(42)26(18)29(27)41/h2-7,17-19,26,28,38,46H,8-15H2,1H3,(H2,35,44)(H,36,40)/t18-,19+,26?,28?,34+/m1/s1
• InChIKey: SRXJEMNHUDYCQU-QJPUIYSSSA-N
• XLogP: 0.82
• TPSA: 210.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate (CID 91377121) is methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5CC(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)cc2)CC1.

What is the InChIKey of methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

The InChIKey is SRXJEMNHUDYCQU-QJPUIYSSSA-N. The full InChI is InChI=1S/C34H35N3O10/c1-47-33(45)17-8-10-37(11-9-17)15-25(40)36-20-4-2-16(3-5-20)21-6-7-23(38)27-22(21)13-18-12-19-14-24(39)28(32(35)44)31(43)34(19,46)30(42)26(18)29(27)41/h2-7,17-19,26,28,38,46H,8-15H2,1H3,(H2,35,44)(H,36,40)/t18-,19+,26?,28?,34+/m1/s1.

What are the key properties of methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate?

methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 645.66 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 91377121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).