(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H38ClN5O8 — CID 67766935

About (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67766935) has the molecular formula C29H38ClN5O8 and a molecular weight of 620.10 g/mol. Its IUPAC name is (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67766935
• Molecular Formula: C29H38ClN5O8
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.24
• IUPAC Name: (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCNC(C)C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H38ClN5O8/c1-7-8-32-11(2)28(42)33-19-18(30)20(34(3)4)13-9-12-10-14-21(35(5)6)24(38)17(27(31)41)26(40)29(14,43)25(39)15(12)22(36)16(13)23(19)37/h11-12,14,21,32,36-37,40,43H,7-10H2,1-6H3,(H2,31,41)(H,33,42)/t11?,12?,14?,21-,29-/m0/s1
• InChIKey: SJYHAEJDPRAQMD-KBOGEUFCSA-N
• XLogP: 1.01
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	7
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)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67766935) is (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCNC(C)C(=O)Nc1c(O)c2c(c(N(C)C)c1Cl)CC1CC3[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,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SJYHAEJDPRAQMD-KBOGEUFCSA-N. The full InChI is InChI=1S/C29H38ClN5O8/c1-7-8-32-11(2)28(42)33-19-18(30)20(34(3)4)13-9-12-10-14-21(35(5)6)24(38)17(27(31)41)26(40)29(14,43)25(39)15(12)22(36)16(13)23(19)37/h11-12,14,21,32,36-37,40,43H,7-10H2,1-6H3,(H2,31,41)(H,33,42)/t11?,12?,14?,21-,29-/m0/s1.

What are the key properties of (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 620.10 g/mol, XLogP of 1.01, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-8-chloro-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[2-(propylamino)propanoylamino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67766935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).