(4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

C28H37N5O7 — CID 162246668

About (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane

(4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (PubChem CID 162246668) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
• PubChem CID: 162246668
• Molecular Formula: C28H37N5O7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.27
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
• SMILES: C.CN(C)c1cc(CNCCC#N)c(O)c2c1C[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/C27H33N5O7.CH4/c1-31(2)16-10-13(11-30-7-5-6-28)21(33)18-14(16)8-12-9-15-20(32(3)4)23(35)19(26(29)38)25(37)27(15,39)24(36)17(12)22(18)34;/h10,12,15,20,30,33-34,37,39H,5,7-9,11H2,1-4H3,(H2,29,38);1H4/t12-,15-,20-,27-;/m0./s1
• InChIKey: RSSDHGOLQMZBPM-YNVYHYDASA-N
• XLogP: 0.67
• TPSA: 200.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane (CID 162246668) is (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is C.CN(C)c1cc(CNCCC#N)c(O)c2c1C[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)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

The InChIKey is RSSDHGOLQMZBPM-YNVYHYDASA-N. The full InChI is InChI=1S/C27H33N5O7.CH4/c1-31(2)16-10-13(11-30-7-5-6-28)21(33)18-14(16)8-12-9-15-20(32(3)4)23(35)19(26(29)38)25(37)27(15,39)24(36)17(12)22(18)34;/h10,12,15,20,30,33-34,37,39H,5,7-9,11H2,1-4H3,(H2,29,38);1H4/t12-,15-,20-,27-;/m0./s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane?

(4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane has a molecular weight of 555.63 g/mol, XLogP of 0.67, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[(2-cyanoethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane is sourced from PubChem (CID 162246668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).