(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C22H22ClN3O7 — CID 59653948

About (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59653948) has the molecular formula C22H22ClN3O7 and a molecular weight of 475.89 g/mol. Its IUPAC name is (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59653948
• Molecular Formula: C22H22ClN3O7
• Molecular Weight: 475.89 g/mol
• Exact Mass: 475.11
• IUPAC Name: (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)c3c(cc4c(Cl)cc(CN)c(O)c4c3O)C[C@@H]12
• InChI: InChI=1S/C22H22ClN3O7/c1-26(2)15-10-4-7-3-9-11(23)5-8(6-24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h3,5,10,15,27-28,31,33H,4,6,24H2,1-2H3,(H2,25,32)/t10-,15-,22-/m0/s1
• InChIKey: XTGNNIWDZZJHHQ-FUOTYCJSSA-N
• XLogP: 0.26
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.89
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 59653948) is (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)c3c(cc4c(Cl)cc(CN)c(O)c4c3O)C[C@@H]12.

What is the InChIKey of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is XTGNNIWDZZJHHQ-FUOTYCJSSA-N. The full InChI is InChI=1S/C22H22ClN3O7/c1-26(2)15-10-4-7-3-9-11(23)5-8(6-24)16(27)13(9)17(28)12(7)19(30)22(10,33)20(31)14(18(15)29)21(25)32/h3,5,10,15,27-28,31,33H,4,6,24H2,1-2H3,(H2,25,32)/t10-,15-,22-/m0/s1.

What are the key properties of (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 475.89 g/mol, XLogP of 0.26, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,12aR)-9-(aminomethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59653948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).