(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide

C28H35ClN4O8 — CID 67809341

About (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide

(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 67809341) has the molecular formula C28H35ClN4O8 and a molecular weight of 591.06 g/mol. Its IUPAC name is (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67809341
• Molecular Formula: C28H35ClN4O8
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.21
• IUPAC Name: (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)C4=C(C=C(Cl)C(NC(=O)CN5CCCCC5)C4O)CC3CC12
• InChI: InChI=1S/C28H35ClN4O8/c1-32(2)21-14-9-12-8-13-10-15(29)20(31-16(34)11-33-6-4-3-5-7-33)23(36)17(13)22(35)18(12)25(38)28(14,41)26(39)19(24(21)37)27(30)40/h10,12,14,20-21,23,35-36,39,41H,3-9,11H2,1-2H3,(H2,30,40)(H,31,34)/t12?,14?,20?,21-,23?,28-/m0/s1
• InChIKey: HTYYAJQENODHSM-JIWRVDIBSA-N
• XLogP: -0.29
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	-0.29
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,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide (CID 67809341) is (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)C4=C(C=C(Cl)C(NC(=O)CN5CCCCC5)C4O)CC3CC12.

What is the InChIKey of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide?

The InChIKey is HTYYAJQENODHSM-JIWRVDIBSA-N. The full InChI is InChI=1S/C28H35ClN4O8/c1-32(2)21-14-9-12-8-13-10-15(29)20(31-16(34)11-33-6-4-3-5-7-33)23(36)17(13)22(35)18(12)25(38)28(14,41)26(39)19(24(21)37)27(30)40/h10,12,14,20-21,23,35-36,39,41H,3-9,11H2,1-2H3,(H2,30,40)(H,31,34)/t12?,14?,20?,21-,23?,28-/m0/s1.

What are the key properties of (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.06 g/mol, XLogP of -0.29, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-piperidin-1-ylacetyl)amino]-4a,5,5a,6,9,10-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67809341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).