(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32ClN3O7 — CID 123839397

About (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123839397) has the molecular formula C27H32ClN3O7 and a molecular weight of 546.02 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123839397
• Molecular Formula: C27H32ClN3O7
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.19
• IUPAC Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-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)cc(CN5CCCCC5)c(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H32ClN3O7/c1-30(2)21-15-9-12-8-14-18(16(32)10-13(20(14)28)11-31-6-4-3-5-7-31)22(33)17(12)24(35)27(15,38)25(36)19(23(21)34)26(29)37/h10,12,15,17,19,21,32,38H,3-9,11H2,1-2H3,(H2,29,37)/t12-,15-,17?,19?,21-,27-/m0/s1
• InChIKey: IHEOAXQSMXWCNA-WMHBQIDOSA-N
• XLogP: 0.51
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	0.51
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)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123839397) is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-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)cc(CN5CCCCC5)c(Cl)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is IHEOAXQSMXWCNA-WMHBQIDOSA-N. The full InChI is InChI=1S/C27H32ClN3O7/c1-30(2)21-15-9-12-8-14-18(16(32)10-13(20(14)28)11-31-6-4-3-5-7-31)22(33)17(12)24(35)27(15,38)25(36)19(23(21)34)26(29)37/h10,12,15,17,19,21,32,38H,3-9,11H2,1-2H3,(H2,29,37)/t12-,15-,17?,19?,21-,27-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 546.02 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123839397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).