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

C30H36ClN3O7 — CID 126597359

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

(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597359) has the molecular formula C30H36ClN3O7 and a molecular weight of 586.09 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)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-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126597359
• Molecular Formula: C30H36ClN3O7
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.22
• IUPAC Name: (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-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)cc(CN(CCN5CCCC5)CC5CC5)c(Cl)c4CC3C[C@H]2CC1=O
• InChI: InChI=1S/C30H36ClN3O7/c31-25-17(14-34(13-15-3-4-15)8-7-33-5-1-2-6-33)11-20(35)23-19(25)10-16-9-18-12-21(36)24(29(32)40)28(39)30(18,41)27(38)22(16)26(23)37/h11,15-16,18,35,37,39,41H,1-10,12-14H2,(H2,32,40)/t16?,18-,30-/m0/s1
• InChIKey: MKDXXXAQDPDTRU-LPNJRDJKSA-N
• XLogP: 2.39
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.09
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
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 (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)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-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597359) is (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)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-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)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-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-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)cc(CN(CCN5CCCC5)CC5CC5)c(Cl)c4CC3C[C@H]2CC1=O.

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

The InChIKey is MKDXXXAQDPDTRU-LPNJRDJKSA-N. The full InChI is InChI=1S/C30H36ClN3O7/c31-25-17(14-34(13-15-3-4-15)8-7-33-5-1-2-6-33)11-20(35)23-19(25)10-16-9-18-12-21(36)24(29(32)40)28(39)30(18,41)27(38)22(16)26(23)37/h11,15-16,18,35,37,39,41H,1-10,12-14H2,(H2,32,40)/t16?,18-,30-/m0/s1.

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

(4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.09 g/mol, XLogP of 2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-8-[[cyclopropylmethyl(2-pyrrolidin-1-ylethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).