(4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H43N3O7 — CID 126597457

About (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597457) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126597457
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1N(C)C)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CCCCCC1
• InChI: InChI=1S/C32H43N3O7/c1-4-35(15-17-9-7-5-6-8-10-17)16-19-13-22(36)25-21(27(19)34(2)3)12-18-11-20-14-23(37)26(31(33)41)30(40)32(20,42)29(39)24(18)28(25)38/h13,17-18,20,36,38,40,42H,4-12,14-16H2,1-3H3,(H2,33,41)/t18?,20-,32-/m0/s1
• InChIKey: NABXIIJKACXLAV-ZMCMMXAFSA-N
• XLogP: 3.28
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
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 (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597457) is (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-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,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1N(C)C)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC1CCCCCC1.

What is the InChIKey of (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NABXIIJKACXLAV-ZMCMMXAFSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-4-35(15-17-9-7-5-6-8-10-17)16-19-13-22(36)25-21(27(19)34(2)3)12-18-11-20-14-23(37)26(31(33)41)30(40)32(20,42)29(39)24(18)28(25)38/h13,17-18,20,36,38,40,42H,4-12,14-16H2,1-3H3,(H2,33,41)/t18?,20-,32-/m0/s1.

What are the key properties of (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.71 g/mol, XLogP of 3.28, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-[[cycloheptylmethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).