(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H35N3O7 — CID 158052924

About (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 158052924) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 158052924
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CCCc1ccc2c(N(C)C)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
• InChI: InChI=1S/C30H35N3O7/c1-6-7-13-8-9-15-16(10-13)24(34)20-17(22(15)32(2)3)11-14-12-18-23(33(4)5)26(36)21(29(31)39)28(38)30(18,40)27(37)19(14)25(20)35/h8-10,14,18,23,34-35,38,40H,6-7,11-12H2,1-5H3,(H2,31,39)/t14-,18-,23-,30-/m0/s1
• InChIKey: QDMUOJDCDBQBCI-KKMVRJONSA-N
• XLogP: 2.14
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 158052924) is (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CCCc1ccc2c(N(C)C)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.

What is the InChIKey of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is QDMUOJDCDBQBCI-KKMVRJONSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-6-7-13-8-9-15-16(10-13)24(34)20-17(22(15)32(2)3)11-14-12-18-23(33(4)5)26(36)21(29(31)39)28(38)30(18,40)27(37)19(14)25(20)35/h8-10,14,18,23,34-35,38,40H,6-7,11-12H2,1-5H3,(H2,31,39)/t14-,18-,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 2.14, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-propyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 158052924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).