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

C32H36N4O7 — CID 91563421

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

(4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91563421) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(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-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91563421
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: (4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN2Cc3ccccc3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C32H36N4O7/c1-34(2)21-11-18(14-36-12-15-7-5-6-8-16(15)13-36)26(37)23-19(21)9-17-10-20-25(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38/h5-8,11,17,20,22,24-25,37,43H,9-10,12-14H2,1-4H3,(H2,33,42)/t17-,20-,22?,24?,25-,32-/m0/s1
• InChIKey: FRNHCTKKTSGVEL-IBEOMMLNSA-N
• XLogP: 0.45
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(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-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91563421) is (4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(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-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(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-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN2Cc3ccccc3C2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

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

The InChIKey is FRNHCTKKTSGVEL-IBEOMMLNSA-N. The full InChI is InChI=1S/C32H36N4O7/c1-34(2)21-11-18(14-36-12-15-7-5-6-8-16(15)13-36)26(37)23-19(21)9-17-10-20-25(35(3)4)28(39)24(31(33)42)30(41)32(20,43)29(40)22(17)27(23)38/h5-8,11,17,20,22,24-25,37,43H,9-10,12-14H2,1-4H3,(H2,33,42)/t17-,20-,22?,24?,25-,32-/m0/s1.

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

(4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91563421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).