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

C28H34ClN3O7 — CID 138459657

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

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138459657) has the molecular formula C28H34ClN3O7 and a molecular weight of 560.05 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 138459657
• Molecular Formula: C28H34ClN3O7
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.21
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN1CCCC1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H34ClN3O7/c1-4-32-7-5-6-14(32)8-13-11-17(33)19-15(21(13)29)9-12-10-16-22(31(2)3)24(35)20(27(30)38)26(37)28(16,39)25(36)18(12)23(19)34/h11-12,14,16,22,33-34,37,39H,4-10H2,1-3H3,(H2,30,38)/t12-,14?,16-,22-,28-/m0/s1
• InChIKey: OFUZCWFJKJSTKK-ZPEMAKIFSA-N
• XLogP: 1.64
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	1.64
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 (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138459657) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN1CCCC1Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is OFUZCWFJKJSTKK-ZPEMAKIFSA-N. The full InChI is InChI=1S/C28H34ClN3O7/c1-4-32-7-5-6-14(32)8-13-11-17(33)19-15(21(13)29)9-12-10-16-22(31(2)3)24(35)20(27(30)38)26(37)28(16,39)25(36)18(12)23(19)34/h11-12,14,16,22,33-34,37,39H,4-10H2,1-3H3,(H2,30,38)/t12-,14?,16-,22-,28-/m0/s1.

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

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 560.05 g/mol, XLogP of 1.64, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[(1-ethylpyrrolidin-2-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138459657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).