(4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37N5O8 — CID 54748540

About (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54748540) has the molecular formula C29H37N5O8 and a molecular weight of 583.64 g/mol. Its IUPAC name is (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54748540
• Molecular Formula: C29H37N5O8
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.26
• IUPAC Name: (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NNC(=O)C2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H37N5O8/c1-33(2)17-11-16(31-32-28(41)12-7-5-6-8-12)22(35)19-14(17)9-13-10-15-21(34(3)4)24(37)20(27(30)40)26(39)29(15,42)25(38)18(13)23(19)36/h11-13,15,21,31,35-36,39,42H,5-10H2,1-4H3,(H2,30,40)(H,32,41)/t13?,15?,21-,29-/m0/s1
• InChIKey: UIICTVUMPWILNJ-NHKHHFACSA-N
• XLogP: 0.66
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54748540) is (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NNC(=O)C2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is UIICTVUMPWILNJ-NHKHHFACSA-N. The full InChI is InChI=1S/C29H37N5O8/c1-33(2)17-11-16(31-32-28(41)12-7-5-6-8-12)22(35)19-14(17)9-13-10-15-21(34(3)4)24(37)20(27(30)40)26(39)29(15,42)25(38)18(13)23(19)36/h11-13,15,21,31,35-36,39,42H,5-10H2,1-4H3,(H2,30,40)(H,32,41)/t13?,15?,21-,29-/m0/s1.

What are the key properties of (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 0.66, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-[2-(cyclopentanecarbonyl)hydrazinyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54748540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).