(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H31N3O7 — CID 135974528

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 135974528) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 135974528
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)CNCc1cc(-c2ccccn2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C29H31N3O7/c1-13(2)11-31-12-15-9-17(19-5-3-4-6-32-19)18-8-14-7-16-10-20(33)23(28(30)38)27(37)29(16,39)26(36)21(14)25(35)22(18)24(15)34/h3-6,9,13-14,16,31,34-35,37,39H,7-8,10-12H2,1-2H3,(H2,30,38)/t14-,16+,29+/m1/s1
• InChIKey: IVLFXWFKPAZSGU-NIDLEFHJSA-N
• XLogP: 2.23
• TPSA: 183.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 135974528) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)CNCc1cc(-c2ccccn2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IVLFXWFKPAZSGU-NIDLEFHJSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-13(2)11-31-12-15-9-17(19-5-3-4-6-32-19)18-8-14-7-16-10-20(33)23(28(30)38)27(37)29(16,39)26(36)21(14)25(35)22(18)24(15)34/h3-6,9,13-14,16,31,34-35,37,39H,7-8,10-12H2,1-2H3,(H2,30,38)/t14-,16+,29+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 2.23, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 135974528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).