tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate

C30H42N4O4 — CID 175662405

IUPACtert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate
SMILESCN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2cncc(c2)C1=O
InChIInChI=1S/C30H42N4O4/c1-30(2,3)38-29(36)34-13-10-22(11-14-34)16-23-18-31-12-7-15-37-27-9-6-5-8-26(27)24-17-25(20-32-19-24)28(35)33(4)21-23/h5-6,8-9,17,19-20,22-23,31H,7,10-16,18,21H2,1-4H3
InChIKeyYHXCWIUYGMAMDS-UHFFFAOYSA-N
MW522.69 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate (PubChem CID 175662405) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate
PubChem CID175662405
Molecular FormulaC30H42N4O4
Molecular Weight522.69 g/mol
Exact Mass522.32
IUPAC Nametert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate
SMILESCN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2cncc(c2)C1=O
InChIInChI=1S/C30H42N4O4/c1-30(2,3)38-29(36)34-13-10-22(11-14-34)16-23-18-31-12-7-15-37-27-9-6-5-8-26(27)24-17-25(20-32-19-24)28(35)33(4)21-23/h5-6,8-9,17,19-20,22-23,31H,7,10-16,18,21H2,1-4H3
InChIKeyYHXCWIUYGMAMDS-UHFFFAOYSA-N
XLogP4.85
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 19-methyl-20-oxospiro[8-oxa-13,19,23-triazatricyclo[19.3.1.02,7]pentacosa-1(25),2,4,6,21,23-hexaene-17,4'-piperidine]-1'-carboxylate
CID 175660159
tert-butyl 4-[(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)methyl]piperidine-1-carboxylate
CID 175661281
tert-butyl 4-(15-methyl-16-oxo-8-oxa-11,15,18-triazatricyclo[15.3.1.02,7]henicosa-1(21),2,4,6,17,19-hexaen-13-yl)piperidine-1-carboxylate
CID 175661972
tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate
CID 175661022
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
tert-butyl 4-(9-methyl-10-oxo-1,5,9,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-yl)piperidine-1-carboxylate
CID 175662346
tert-butyl 4-(13-oxo-2,5-dioxa-8,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)piperidine-1-carboxylate
CID 175661625
tert-butyl 3-aminopyrrolidine-1-carboxylate;2-methylisoindole-1,3-dione
CID 145219932
tert-butyl 4-[2-(2,5-dimethyl-7-oxo-5H-[1,3]dioxolo[4,5-f]isoindol-6-yl)ethyl]piperidine-1-carboxylate
CID 123182587
tert-butyl 3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]pyrrolidine-1-carboxylate;N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-pyrrolidin-3-ylmethanamine;methane
CID 160542862
tert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
CID 175661124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate (CID 175662405) is tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate is CN1CC(CC2CCN(C(=O)OC(C)(C)C)CC2)CNCCCOc2ccccc2-c2cncc(c2)C1=O.
What is the InChIKey of tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate?
The InChIKey is YHXCWIUYGMAMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-30(2,3)38-29(36)34-13-10-22(11-14-34)16-23-18-31-12-7-15-37-27-9-6-5-8-26(27)24-17-25(20-32-19-24)28(35)33(4)21-23/h5-6,8-9,17,19-20,22-23,31H,7,10-16,18,21H2,1-4H3.
What are the key properties of tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(16-methyl-17-oxo-8-oxa-12,16,20-triazatricyclo[16.3.1.02,7]docosa-1(22),2,4,6,18,20-hexaen-14-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175662405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).