[4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate

C29H38N4O9 — CID 118505018

About [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate

[4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate (PubChem CID 118505018) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate.

Molecular Properties

• Compound Name: [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate
• PubChem CID: 118505018
• Molecular Formula: C29H38N4O9
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate
• SMILES: [H]/N=C(\N)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C
• InChI: InChI=1S/C29H38N4O9/c1-11-12-7-8-13(28(2,3)9-6-10-42-27(31)32)20(34)15(12)21(35)16-14(11)22(36)18-19(33(4)5)23(37)17(26(30)40)25(39)29(18,41)24(16)38/h7-8,11,14,18-19,22,34-36,39,41H,6,9-10H2,1-5H3,(H2,30,40)(H3,31,32)
• InChIKey: YWWWMPKHOAQRSR-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 240.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate?

The IUPAC name of [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate (CID 118505018) is [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate.

What is the SMILES notation for [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate?

The canonical SMILES for [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate is [H]/N=C(\N)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C.

What is the InChIKey of [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate?

The InChIKey is YWWWMPKHOAQRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O9/c1-11-12-7-8-13(28(2,3)9-6-10-42-27(31)32)20(34)15(12)21(35)16-14(11)22(36)18-19(33(4)5)23(37)17(26(30)40)25(39)29(18,41)24(16)38/h7-8,11,14,18-19,22,34-36,39,41H,6,9-10H2,1-5H3,(H2,30,40)(H3,31,32).

What are the key properties of [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate?

[4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate has a molecular weight of 586.64 g/mol, XLogP of 0.46, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate is sourced from PubChem (CID 118505018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).