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

C24H37N3O5 — CID 175661625

IUPACtert-butyl 4-(13-oxo-2,5-dioxa-8,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCNCCOCCOc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C24H37N3O5/c1-24(2,3)32-23(29)27-13-9-18(10-14-27)20-8-11-25-12-15-30-16-17-31-21-7-5-4-6-19(21)22(28)26-20/h4-7,18,20,25H,8-17H2,1-3H3,(H,26,28)
InChIKeySLLHPHGAVLAFRS-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.82
Rot. Bonds1

About 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

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 (PubChem CID 175661625) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-(13-oxo-2,5-dioxa-8,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)piperidine-1-carboxylate
PubChem CID175661625
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl 4-(13-oxo-2,5-dioxa-8,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCNCCOCCOc3ccccc3C(=O)N2)CC1
InChIInChI=1S/C24H37N3O5/c1-24(2,3)32-23(29)27-13-9-18(10-14-27)20-8-11-25-12-15-30-16-17-31-21-7-5-4-6-19(21)22(28)26-20/h4-7,18,20,25H,8-17H2,1-3H3,(H,26,28)
InChIKeySLLHPHGAVLAFRS-UHFFFAOYSA-N
XLogP2.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
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
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
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 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
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
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
tert-butyl piperazine-1-carboxylate;oxolane
CID 162748151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(C2CCNCCOCCOc3ccccc3C(=O)N2)CC1.
What is the InChIKey of 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?
The InChIKey is SLLHPHGAVLAFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-24(2,3)32-23(29)27-13-9-18(10-14-27)20-8-11-25-12-15-30-16-17-31-21-7-5-4-6-19(21)22(28)26-20/h4-7,18,20,25H,8-17H2,1-3H3,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 447.58 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175661625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).