(4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H31ClN2O7 — CID 126596848

About (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126596848) has the molecular formula C31H31ClN2O7 and a molecular weight of 579.05 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126596848
• Molecular Formula: C31H31ClN2O7
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.18
• IUPAC Name: (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C1Cc2ccccc2C1
• InChI: InChI=1S/C31H31ClN2O7/c1-2-34(19-8-14-5-3-4-6-15(14)9-19)13-17-11-21(35)24-20(26(17)32)10-16-7-18-12-22(36)25(30(33)40)29(39)31(18,41)28(38)23(16)27(24)37/h3-6,11,16,18-19,35,37,39,41H,2,7-10,12-13H2,1H3,(H2,33,40)/t16?,18-,31-/m0/s1
• InChIKey: MIPTXYGYPCMRPL-VLGVWHHASA-N
• XLogP: 3.07
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126596848) is (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C1Cc2ccccc2C1.

What is the InChIKey of (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MIPTXYGYPCMRPL-VLGVWHHASA-N. The full InChI is InChI=1S/C31H31ClN2O7/c1-2-34(19-8-14-5-3-4-6-15(14)9-19)13-17-11-21(35)24-20(26(17)32)10-16-7-18-12-22(36)25(30(33)40)29(39)31(18,41)28(38)23(16)27(24)37/h3-6,11,16,18-19,35,37,39,41H,2,7-10,12-13H2,1H3,(H2,33,40)/t16?,18-,31-/m0/s1.

What are the key properties of (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 579.05 g/mol, XLogP of 3.07, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126596848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).