(4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C34H44N4O7 — CID 123580181

About (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123580181) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123580181
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1c(CNC2C3CC4CC(C3)CC2C4)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C34H44N4O7/c1-37(2)27-19(13-36-26-17-6-14-5-15(8-17)9-18(26)7-14)12-22(39)24-20(27)10-16-11-21-28(38(3)4)30(41)25(33(35)44)32(43)34(21,45)31(42)23(16)29(24)40/h12,14-18,21,23,25-26,28,36,39,45H,5-11,13H2,1-4H3,(H2,35,44)/t14?,15?,16-,17?,18?,21-,23?,25?,26?,28-,34-/m0/s1
• InChIKey: ORBRJKPSQRYZED-PQNNKZIUSA-N
• XLogP: 0.85
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123580181) is (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1c(CNC2C3CC4CC(C3)CC2C4)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ORBRJKPSQRYZED-PQNNKZIUSA-N. The full InChI is InChI=1S/C34H44N4O7/c1-37(2)27-19(13-36-26-17-6-14-5-15(8-17)9-18(26)7-14)12-22(39)24-20(27)10-16-11-21-28(38(3)4)30(41)25(33(35)44)32(43)34(21,45)31(42)23(16)29(24)40/h12,14-18,21,23,25-26,28,36,39,45H,5-11,13H2,1-4H3,(H2,35,44)/t14?,15?,16-,17?,18?,21-,23?,25?,26?,28-,34-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 620.75 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-8-[(2-adamantylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123580181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).