(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H38N4O7 — CID 90954026

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90954026) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90954026
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCN1CCC(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)CC1
• InChI: InChI=1S/C29H38N4O7/c1-4-9-33-10-7-16(8-11-33)31-18-6-5-14-12-15-13-17-22(32(2)3)25(36)21(28(30)39)27(38)29(17,40)26(37)20(15)24(35)19(14)23(18)34/h5-6,15-17,20-22,31,34,40H,4,7-13H2,1-3H3,(H2,30,39)/t15-,17-,20?,21?,22-,29-/m0/s1
• InChIKey: RZPCPGBUWDTAHG-OQZSJGHLSA-N
• XLogP: 0.15
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90954026) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCN1CCC(Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)CC1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RZPCPGBUWDTAHG-OQZSJGHLSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-4-9-33-10-7-16(8-11-33)31-18-6-5-14-12-15-13-17-22(32(2)3)25(36)21(28(30)39)27(38)29(17,40)26(37)20(15)24(35)19(14)23(18)34/h5-6,15-17,20-22,31,34,40H,4,7-13H2,1-3H3,(H2,30,39)/t15-,17-,20?,21?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 0.15, 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)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1-propylpiperidin-4-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90954026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).