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

C32H38N4O7 — CID 90985256

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90985256) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90985256
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC1CCN(Cc2ccc(-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)[nH]2)CC1
• InChI: InChI=1S/C32H38N4O7/c1-15-8-10-36(11-9-15)14-17-4-6-21(34-17)18-5-7-22(37)24-19(18)12-16-13-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4-7,15-16,20,23,25-26,34,37,43H,8-14H2,1-3H3,(H2,33,42)/t16-,20-,23?,25?,26-,32-/m0/s1
• InChIKey: UZTDVLGPWJPYLO-ZYLYELKCSA-N
• XLogP: 1.09
• TPSA: 174.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
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)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90985256) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-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)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1CCN(Cc2ccc(-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)[nH]2)CC1.

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

The InChIKey is UZTDVLGPWJPYLO-ZYLYELKCSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-15-8-10-36(11-9-15)14-17-4-6-21(34-17)18-5-7-22(37)24-19(18)12-16-13-20-26(35(2)3)28(39)25(31(33)42)30(41)32(20,43)29(40)23(16)27(24)38/h4-7,15-16,20,23,25-26,34,37,43H,8-14H2,1-3H3,(H2,33,42)/t16-,20-,23?,25?,26-,32-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[5-[(4-methylpiperidin-1-yl)methyl]-1H-pyrrol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90985256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).