(4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C25H27ClN2O7 — CID 58648230

About (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 58648230) has the molecular formula C25H27ClN2O7 and a molecular weight of 502.95 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 58648230
• Molecular Formula: C25H27ClN2O7
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.15
• IUPAC Name: (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)(C)CNCc1cc(Cl)c2cc3c(c(O)c2c1O)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)C[C@@H]1C3
• InChI: InChI=1S/C25H27ClN2O7/c1-24(2,3)9-28-8-11-6-14(26)13-5-10-4-12-7-15(29)18(23(27)34)22(33)25(12,35)21(32)16(10)20(31)17(13)19(11)30/h5-6,12,28,30-31,33,35H,4,7-9H2,1-3H3,(H2,27,34)/t12-,25-/m0/s1
• InChIKey: PWXLSIWKFNFETN-VDBVYFBLSA-N
• XLogP: 2.40
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 58648230) is (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is CC(C)(C)CNCc1cc(Cl)c2cc3c(c(O)c2c1O)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)C[C@@H]1C3.

What is the InChIKey of (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is PWXLSIWKFNFETN-VDBVYFBLSA-N. The full InChI is InChI=1S/C25H27ClN2O7/c1-24(2,3)9-28-8-11-6-14(26)13-5-10-4-12-7-15(29)18(23(27)34)22(33)25(12,35)21(32)16(10)20(31)17(13)19(11)30/h5-6,12,28,30-31,33,35H,4,7-9H2,1-3H3,(H2,27,34)/t12-,25-/m0/s1.

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

(4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 502.95 g/mol, XLogP of 2.40, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).