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

C38H43N3O7 — CID 91478189

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91478189) has the molecular formula C38H43N3O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-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)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91478189
• Molecular Formula: C38H43N3O7
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.31
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCN(CCC)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12
• InChI: InChI=1S/C38H43N3O7/c1-5-15-41(16-6-2)19-20-11-12-24(23-10-8-7-9-22(20)23)25-13-14-28(42)30-26(25)17-21-18-27-32(40(3)4)34(44)31(37(39)47)36(46)38(27,48)35(45)29(21)33(30)43/h7-14,21,27,29,31-32,42,48H,5-6,15-19H2,1-4H3,(H2,39,47)/t21-,27-,29?,31?,32-,38-/m0/s1
• InChIKey: YTJCKWXACQKJSP-XHTYAEPJSA-N
• XLogP: 3.31
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-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)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91478189) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-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)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-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)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCN(CCC)Cc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c2ccccc12.

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

The InChIKey is YTJCKWXACQKJSP-XHTYAEPJSA-N. The full InChI is InChI=1S/C38H43N3O7/c1-5-15-41(16-6-2)19-20-11-12-24(23-10-8-7-9-22(20)23)25-13-14-28(42)30-26(25)17-21-18-27-32(40(3)4)34(44)31(37(39)47)36(46)38(27,48)35(45)29(21)33(30)43/h7-14,21,27,29,31-32,42,48H,5-6,15-19H2,1-4H3,(H2,39,47)/t21-,27-,29?,31?,32-,38-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 653.78 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[(dipropylamino)methyl]naphthalen-1-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91478189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).