(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H36N4O7 — CID 137475655

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475655) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475655
• Molecular Formula: C27H36N4O7
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.26
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2
• InChI: InChI=1S/C27H36N4O7/c1-11(2)29-10-13-9-16(30(3)4)14-7-12-8-15-20(31(5)6)23(34)19(26(28)37)25(36)27(15,38)24(35)17(12)22(33)18(14)21(13)32/h9,11-12,15,20,29,32-33,36,38H,7-8,10H2,1-6H3,(H2,28,37)/t12-,15-,20-,27+/m1/s1
• InChIKey: OVXSWYWYIRBRAX-CYFCXBAZSA-N
• XLogP: 0.53
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475655) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2.

What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OVXSWYWYIRBRAX-CYFCXBAZSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-11(2)29-10-13-9-16(30(3)4)14-7-12-8-15-20(31(5)6)23(34)19(26(28)37)25(36)27(15,38)24(35)17(12)22(33)18(14)21(13)32/h9,11-12,15,20,29,32-33,36,38H,7-8,10H2,1-6H3,(H2,28,37)/t12-,15-,20-,27+/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 0.53, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(propan-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).