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

C31H44N4O4 — CID 175660159

IUPACtert-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
SMILESCN1CC2(CCCNCCCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C31H44N4O4/c1-30(2,3)39-29(37)35-17-13-31(14-18-35)12-9-16-32-15-7-8-19-38-27-11-6-5-10-26(27)24-20-25(22-33-21-24)28(36)34(4)23-31/h5-6,10-11,20-22,32H,7-9,12-19,23H2,1-4H3
InChIKeyUBZXNCFHAOXICU-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.38
Rot. Bonds

About 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

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 (PubChem CID 175660159) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175660159
Molecular FormulaC31H44N4O4
Molecular Weight536.72 g/mol
Exact Mass536.34
IUPAC Nametert-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
SMILESCN1CC2(CCCNCCCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C31H44N4O4/c1-30(2,3)39-29(37)35-17-13-31(14-18-35)12-9-16-32-15-7-8-19-38-27-11-6-5-10-26(27)24-20-25(22-33-21-24)28(36)34(4)23-31/h5-6,10-11,20-22,32H,7-9,12-19,23H2,1-4H3
InChIKeyUBZXNCFHAOXICU-UHFFFAOYSA-N
XLogP5.38
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
CID 175662069
tert-butyl 14-oxospiro[2,5-dioxa-8,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-11,3'-piperidine]-1'-carboxylate
CID 175662624
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 19-oxospiro[8,23-dioxa-12,18,24,25-tetrazatricyclo[20.2.1.02,7]pentacosa-1(24),2,4,6,22(25)-pentaene-16,2'-morpholine]-4'-carboxylate
CID 175662530
tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate
CID 175662274
tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate;2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 66700987
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-(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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC2(CCCNCCCCOc3ccccc3-c3cncc(c3)C1=O)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is UBZXNCFHAOXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-30(2,3)39-29(37)35-17-13-31(14-18-35)12-9-16-32-15-7-8-19-38-27-11-6-5-10-26(27)24-20-25(22-33-21-24)28(36)34(4)23-31/h5-6,10-11,20-22,32H,7-9,12-19,23H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 536.72 g/mol, XLogP of 5.38, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175660159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).