(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H35N3O7 — CID 91325356

About (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91325356) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91325356
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1
• InChI: InChI=1S/C31H35N3O7/c1-14(2)33-13-15-5-7-16(8-6-15)18-9-10-21(35)23-19(18)11-17-12-20-25(34(3)4)27(37)24(30(32)40)29(39)31(20,41)28(38)22(17)26(23)36/h5-10,14,17,20,22,24-25,33,35,41H,11-13H2,1-4H3,(H2,32,40)/t17-,20-,22?,24?,25?,31-/m0/s1
• InChIKey: VTGKKUOPXDJUFT-UBWLZBDUSA-N
• XLogP: 1.03
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
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 (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91325356) is (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1.

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

The InChIKey is VTGKKUOPXDJUFT-UBWLZBDUSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-14(2)33-13-15-5-7-16(8-6-15)18-9-10-21(35)23-19(18)11-17-12-20-25(34(3)4)27(37)24(30(32)40)29(39)31(20,41)28(38)22(17)26(23)36/h5-10,14,17,20,22,24-25,33,35,41H,11-13H2,1-4H3,(H2,32,40)/t17-,20-,22?,24?,25?,31-/m0/s1.

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

(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91325356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).