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

C27H30N4O7 — CID 10098245

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10098245) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 10098245
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C27H30N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,18,20-21,29-30,32,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,18?,20?,21-,27-/m1/s1
• InChIKey: REAZJQKMLRSRQE-OXLKLXRYSA-N
• XLogP: -0.52
• TPSA: 182.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
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 (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10098245) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNCc5ccc[nH]5)c4C[C@@H]3C[C@H]12.

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

The InChIKey is REAZJQKMLRSRQE-OXLKLXRYSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-31(2)21-16-9-13-8-15-12(10-29-11-14-4-3-7-30-14)5-6-17(32)19(15)22(33)18(13)24(35)27(16,38)25(36)20(23(21)34)26(28)37/h3-7,13,16,18,20-21,29-30,32,38H,8-11H2,1-2H3,(H2,28,37)/t13-,16-,18?,20?,21-,27-/m1/s1.

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 522.56 g/mol, XLogP of -0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(1H-pyrrol-2-ylmethylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10098245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).