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)methyl]piperidine-1-carboxylate

C29H43N5O5 — CID 175662580

IUPACtert-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)methyl]piperidine-1-carboxylate
SMILESCN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2noc(n2)CCC1=O
InChIInChI=1S/C29H43N5O5/c1-29(2,3)38-28(36)34-15-12-21(13-16-34)18-22-19-30-14-7-17-37-24-9-6-5-8-23(24)27-31-25(39-32-27)10-11-26(35)33(4)20-22/h5-6,8-9,21-22,30H,7,10-20H2,1-4H3
InChIKeyBNHHODMLJYTQGQ-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.15
Rot. Bonds2

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)methyl]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)methyl]piperidine-1-carboxylate (PubChem CID 175662580) has the molecular formula C29H43N5O5 and a molecular weight of 541.69 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)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-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)methyl]piperidine-1-carboxylate
PubChem CID175662580
Molecular FormulaC29H43N5O5
Molecular Weight541.69 g/mol
Exact Mass541.33
IUPAC Nametert-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)methyl]piperidine-1-carboxylate
SMILESCN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2noc(n2)CCC1=O
InChIInChI=1S/C29H43N5O5/c1-29(2,3)38-28(36)34-15-12-21(13-16-34)18-22-19-30-14-7-17-37-24-9-6-5-8-23(24)27-31-25(39-32-27)10-11-26(35)33(4)20-22/h5-6,8-9,21-22,30H,7,10-20H2,1-4H3
InChIKeyBNHHODMLJYTQGQ-UHFFFAOYSA-N
XLogP4.15
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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)methyl]piperidine-1-carboxylate with MolForge

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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)methyl]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)methyl]piperidine-1-carboxylate (CID 175662580) 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)methyl]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)methyl]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)methyl]piperidine-1-carboxylate is CN1CC(CC2CCN(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)methyl]piperidine-1-carboxylate?
The InChIKey is BNHHODMLJYTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O5/c1-29(2,3)38-28(36)34-15-12-21(13-16-34)18-22-19-30-14-7-17-37-24-9-6-5-8-23(24)27-31-25(39-32-27)10-11-26(35)33(4)20-22/h5-6,8-9,21-22,30H,7,10-20H2,1-4H3.
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)methyl]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)methyl]piperidine-1-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 4.15, 2 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)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175662580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).