(4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H26ClN5O10 — CID 58648198

About (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648198) has the molecular formula C28H26ClN5O10 and a molecular weight of 627.99 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58648198
• Molecular Formula: C28H26ClN5O10
• Molecular Weight: 627.99 g/mol
• Exact Mass: 627.14
• IUPAC Name: (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H26ClN5O10/c1-33(2)16-9-15(32-27(41)31-14-4-3-12(29)8-17(14)34(43)44)22(36)20-13(16)6-10-5-11-7-18(35)21(26(30)40)25(39)28(11,42)24(38)19(10)23(20)37/h3-4,8-11,36-37,39,42H,5-7H2,1-2H3,(H2,30,40)(H2,31,32,41)/t10-,11+,28+/m1/s1
• InChIKey: BMXOYVWQABASDH-BKEFGGNHSA-N
• XLogP: 2.70
• TPSA: 245.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.99
LogP ≤ 5	2.70
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648198) is (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is BMXOYVWQABASDH-BKEFGGNHSA-N. The full InChI is InChI=1S/C28H26ClN5O10/c1-33(2)16-9-15(32-27(41)31-14-4-3-12(29)8-17(14)34(43)44)22(36)20-13(16)6-10-5-11-7-18(35)21(26(30)40)25(39)28(11,42)24(38)19(10)23(20)37/h3-4,8-11,36-37,39,42H,5-7H2,1-2H3,(H2,30,40)(H2,31,32,41)/t10-,11+,28+/m1/s1.

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

(4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 627.99 g/mol, XLogP of 2.70, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-[(4-chloro-2-nitrophenyl)carbamoylamino]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).