10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C32H44N2O5 — CID 142688124

About 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142688124) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142688124
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C=CCCC1C(=O)C(C)(C)C(O)CC(=O)NC(c2ccc3cccnc3c2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C32H44N2O5/c1-6-7-12-23-29(37)20(2)10-8-15-32(5)27(39-32)18-25(22-14-13-21-11-9-16-33-24(21)17-22)34-28(36)19-26(35)31(3,4)30(23)38/h6,9,11,13-14,16-17,20,23,25-27,29,35,37H,1,7-8,10,12,15,18-19H2,2-5H3,(H,34,36)
• InChIKey: XXPAIKQBIDMQNV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142688124) is 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C=CCCC1C(=O)C(C)(C)C(O)CC(=O)NC(c2ccc3cccnc3c2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is XXPAIKQBIDMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-6-7-12-23-29(37)20(2)10-8-15-32(5)27(39-32)18-25(22-14-13-21-11-9-16-33-24(21)17-22)34-28(36)19-26(35)31(3,4)30(23)38/h6,9,11,13-14,16-17,20,23,25-27,29,35,37H,1,7-8,10,12,15,18-19H2,2-5H3,(H,34,36).

What are the key properties of 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 536.71 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142688124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).