(4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C24H30N4O7 — CID 54737520

About (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 54737520) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 54737520
• Molecular Formula: C24H30N4O7
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.21
• IUPAC Name: (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1ccc(O)c2c1C[C@@]1(CN)C[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/C24H30N4O7/c1-27(2)12-5-6-13(29)14-10(12)7-23(9-25)8-11-17(28(3)4)19(31)15(22(26)34)20(32)24(11,35)21(33)16(23)18(14)30/h5-6,11,17,29-30,32,35H,7-9,25H2,1-4H3,(H2,26,34)/t11-,17-,23-,24+/m0/s1
• InChIKey: AXQMJWNPDFEWQQ-LQXUPWIZSA-N
• XLogP: -0.64
• TPSA: 190.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 54737520) is (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@@]1(CN)C[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,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is AXQMJWNPDFEWQQ-LQXUPWIZSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-27(2)12-5-6-13(29)14-10(12)7-23(9-25)8-11-17(28(3)4)19(31)15(22(26)34)20(32)24(11,35)21(33)16(23)18(14)30/h5-6,11,17,29-30,32,35H,7-9,25H2,1-4H3,(H2,26,34)/t11-,17-,23-,24+/m0/s1.

What are the key properties of (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 486.53 g/mol, XLogP of -0.64, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-5a-(aminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54737520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).