(4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C29H30FN3O7 — CID 54734163

About (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734163) has the molecular formula C29H30FN3O7 and a molecular weight of 551.57 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 54734163
• Molecular Formula: C29H30FN3O7
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(F)c5ccc(CNC6CC6)cc5c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C29H30FN3O7/c1-33(2)22-17-9-12-8-16-19(23(34)15-7-11(10-32-13-4-5-13)3-6-14(15)21(16)30)24(35)18(12)26(37)29(17,40)27(38)20(25(22)36)28(31)39/h3,6-7,12-13,17,22,32,34-35,38,40H,4-5,8-10H2,1-2H3,(H2,31,39)/t12-,17-,22-,29-/m0/s1
• InChIKey: JGKSZGVGYZSWLN-AOAQOCSCSA-N
• XLogP: 1.51
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734163) is (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(F)c5ccc(CNC6CC6)cc5c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is JGKSZGVGYZSWLN-AOAQOCSCSA-N. The full InChI is InChI=1S/C29H30FN3O7/c1-33(2)22-17-9-12-8-16-19(23(34)15-7-11(10-32-13-4-5-13)3-6-14(15)21(16)30)24(35)18(12)26(37)29(17,40)27(38)20(25(22)36)28(31)39/h3,6-7,12-13,17,22,32,34-35,38,40H,4-5,8-10H2,1-2H3,(H2,31,39)/t12-,17-,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 1.51, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-10-[(cyclopropylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).