(4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H39N5O8 — CID 67771611

About (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67771611) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67771611
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C=CCN(CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C34H39N5O8/c1-6-13-39(20-10-8-19(9-11-20)37(2)3)16-23(40)36-22-12-7-17-14-18-15-21-27(38(4)5)30(43)26(33(35)46)32(45)34(21,47)31(44)25(18)29(42)24(17)28(22)41/h6-12,18,21,27,41-42,45,47H,1,13-16H2,2-5H3,(H2,35,46)(H,36,40)/t18?,21?,27-,34-/m0/s1
• InChIKey: RYXIUMHORMPDPR-PHJWMGFWSA-N
• XLogP: 1.66
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67771611) is (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=CCN(CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)c1ccc(N(C)C)cc1.

What is the InChIKey of (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RYXIUMHORMPDPR-PHJWMGFWSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-6-13-39(20-10-8-19(9-11-20)37(2)3)16-23(40)36-22-12-7-17-14-18-15-21-27(38(4)5)30(43)26(33(35)46)32(45)34(21,47)31(44)25(18)29(42)24(17)28(22)41/h6-12,18,21,27,41-42,45,47H,1,13-16H2,2-5H3,(H2,35,46)(H,36,40)/t18?,21?,27-,34-/m0/s1.

What are the key properties of (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 645.71 g/mol, XLogP of 1.66, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-9-[[2-[4-(dimethylamino)-N-prop-2-enylanilino]acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67771611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).