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

C32H37ClN4O9 — CID 69200505

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

(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 69200505) has the molecular formula C32H37ClN4O9 and a molecular weight of 657.12 g/mol. Its IUPAC name is (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• PubChem CID: 69200505
• Molecular Formula: C32H37ClN4O9
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.22
• IUPAC Name: (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
• SMILES: CN(C)c1cc(NC(=O)COCc2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.Cl
• InChI: InChI=1S/C32H36N4O9.ClH/c1-35(2)20-12-19(34-21(37)14-45-13-15-8-6-5-7-9-15)26(38)23-17(20)10-16-11-18-25(36(3)4)28(40)24(31(33)43)30(42)32(18,44)29(41)22(16)27(23)39;/h5-9,12,16,18,25,38-39,42,44H,10-11,13-14H2,1-4H3,(H2,33,43)(H,34,37);1H/t16?,18?,25-,32?;/m0./s1
• InChIKey: YXRZFQPBAYANAT-PVFRUMIDSA-N
• XLogP: 1.61
• TPSA: 202.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	1.61
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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?

The IUPAC name of (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 69200505) is (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

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

The canonical SMILES for (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CN(C)c1cc(NC(=O)COCc2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.Cl.

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

The InChIKey is YXRZFQPBAYANAT-PVFRUMIDSA-N. The full InChI is InChI=1S/C32H36N4O9.ClH/c1-35(2)20-12-19(34-21(37)14-45-13-15-8-6-5-7-9-15)26(38)23-17(20)10-16-11-18-25(36(3)4)28(40)24(31(33)43)30(42)32(18,44)29(41)22(16)27(23)39;/h5-9,12,16,18,25,38-39,42,44H,10-11,13-14H2,1-4H3,(H2,33,43)(H,34,37);1H/t16?,18?,25-,32?;/m0./s1.

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

(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 657.12 g/mol, XLogP of 1.61, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-phenylmethoxyacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 69200505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).