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

C35H41N3O7 — CID 90985485

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90985485) has the molecular formula C35H41N3O7 and a molecular weight of 615.73 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90985485
• Molecular Formula: C35H41N3O7
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.29
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC1CC(C)CN(Cc2cccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)c2)C1
• InChI: InChI=1S/C35H41N3O7/c1-17-10-18(2)15-38(14-17)16-19-6-5-7-20(11-19)22-8-9-25(39)27-23(22)12-21-13-24-29(37(3)4)31(41)28(34(36)44)33(43)35(24,45)32(42)26(21)30(27)40/h5-9,11,17-18,21,24,26,28-29,39,45H,10,12-16H2,1-4H3,(H2,36,44)/t17?,18?,21-,24-,26?,28?,29-,35-/m0/s1
• InChIKey: AUHQELUIPFGDLM-LAVFRNJQSA-N
• XLogP: 2.01
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	2.01
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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90985485) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1CC(C)CN(Cc2cccc(-c3ccc(O)c4c3C[C@H]3C[C@H]5[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]5(O)C(=O)C3C4=O)c2)C1.

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

The InChIKey is AUHQELUIPFGDLM-LAVFRNJQSA-N. The full InChI is InChI=1S/C35H41N3O7/c1-17-10-18(2)15-38(14-17)16-19-6-5-7-20(11-19)22-8-9-25(39)27-23(22)12-21-13-24-29(37(3)4)31(41)28(34(36)44)33(43)35(24,45)32(42)26(21)30(27)40/h5-9,11,17-18,21,24,26,28-29,39,45H,10,12-16H2,1-4H3,(H2,36,44)/t17?,18?,21-,24-,26?,28?,29-,35-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 2.01, 5 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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).