tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate

C28H41N5O5 — CID 175662487

About tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate

tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate (PubChem CID 175662487) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate
• PubChem CID: 175662487
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate
• SMILES: CN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2noc(n2)CCC1=O
• InChI: InChI=1S/C28H41N5O5/c1-28(2,3)37-27(35)33-15-12-20(13-16-33)21-18-29-14-7-17-36-23-9-6-5-8-22(23)26-30-24(38-31-26)10-11-25(34)32(4)19-21/h5-6,8-9,20-21,29H,7,10-19H2,1-4H3
• InChIKey: VUNZTJQXXVZFNT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate (CID 175662487) is tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate is CN1CC(C2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2noc(n2)CCC1=O.

What is the InChIKey of tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate?

The InChIKey is VUNZTJQXXVZFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-28(2,3)37-27(35)33-15-12-20(13-16-33)21-18-29-14-7-17-36-23-9-6-5-8-22(23)26-30-24(38-31-26)10-11-25(34)32(4)19-21/h5-6,8-9,20-21,29H,7,10-19H2,1-4H3.

What are the key properties of tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate?

tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(16-methyl-17-oxo-8,21-dioxa-12,16,22,23-tetrazatricyclo[18.2.1.02,7]tricosa-1(22),2,4,6,20(23)-pentaen-14-yl)piperidine-1-carboxylate is sourced from PubChem (CID 175662487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).