(4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H35ClN4O7 — CID 123813593

About (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123813593) has the molecular formula C28H35ClN4O7 and a molecular weight of 575.06 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-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)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123813593
• Molecular Formula: C28H35ClN4O7
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.22
• IUPAC Name: (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-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)c(N)c(CN5CCCCCC5)c(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H35ClN4O7/c1-32(2)21-15-10-12-9-13-17(23(35)20(30)14(19(13)29)11-33-7-5-3-4-6-8-33)22(34)16(12)25(37)28(15,40)26(38)18(24(21)36)27(31)39/h12,15-16,18,21,35,40H,3-11,30H2,1-2H3,(H2,31,39)/t12-,15-,16?,18?,21-,28-/m0/s1
• InChIKey: SCBXURLNENSUBU-CQJGKWDWSA-N
• XLogP: 0.48
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-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)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123813593) is (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-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)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-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)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-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)c(N)c(CN5CCCCCC5)c(Cl)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is SCBXURLNENSUBU-CQJGKWDWSA-N. The full InChI is InChI=1S/C28H35ClN4O7/c1-32(2)21-15-10-12-9-13-17(23(35)20(30)14(19(13)29)11-33-7-5-3-4-6-8-33)22(34)16(12)25(37)28(15,40)26(38)18(24(21)36)27(31)39/h12,15-16,18,21,35,40H,3-11,30H2,1-2H3,(H2,31,39)/t12-,15-,16?,18?,21-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 575.06 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-amino-8-(azepan-1-ylmethyl)-7-chloro-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123813593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).