(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

C30H41Cl2N5O8 — CID 70206414

About (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 70206414) has the molecular formula C30H41Cl2N5O8 and a molecular weight of 670.59 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 70206414
• Molecular Formula: C30H41Cl2N5O8
• Molecular Weight: 670.59 g/mol
• Exact Mass: 669.23
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl
• InChI: InChI=1S/C30H39N5O8.2ClH/c1-33(2)18-12-17(32-19(36)13-35-8-6-5-7-9-35)24(37)21-15(18)10-14-11-16-23(34(3)4)26(39)22(29(31)42)28(41)30(16,43)27(40)20(14)25(21)38;;/h12,14,16,23,37-38,41,43H,5-11,13H2,1-4H3,(H2,31,42)(H,32,36);2*1H/t14?,16?,23-,30-;;/m0../s1
• InChIKey: WCZFNQQFXUWILZ-QVQPIRPESA-N
• XLogP: 1.30
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.59
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 70206414) is (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

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

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CN(C)c1cc(NC(=O)CN2CCCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl.Cl.

What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The InChIKey is WCZFNQQFXUWILZ-QVQPIRPESA-N. The full InChI is InChI=1S/C30H39N5O8.2ClH/c1-33(2)18-12-17(32-19(36)13-35-8-6-5-7-9-35)24(37)21-15(18)10-14-11-16-23(34(3)4)26(39)22(29(31)42)28(41)30(16,43)27(40)20(14)25(21)38;;/h12,14,16,23,37-38,41,43H,5-11,13H2,1-4H3,(H2,31,42)(H,32,36);2*1H/t14?,16?,23-,30-;;/m0../s1.

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

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 670.59 g/mol, XLogP of 1.30, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70206414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).