tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate

C40H40N6O3 — CID 69087689

IUPACtert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(N5CCCCC5=O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C40H40N6O3/c1-39(2,3)49-38(48)44-40(22-9-23-40)28-18-14-27(15-19-28)35-34(26-16-20-29(21-17-26)45-25-7-6-13-33(45)47)43-37-30-10-4-5-11-31(30)42-36-32(46(35)37)12-8-24-41-36/h4-5,8,10-12,14-21,24H,6-7,9,13,22-23,25H2,1-3H3,(H,41,42)(H,44,48)
InChIKeyFSXVPXOSAFBBSK-UHFFFAOYSA-N
MW652.80 g/mol
LogP8.75
Rot. Bonds5

About tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 69087689) has the molecular formula C40H40N6O3 and a molecular weight of 652.80 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID69087689
Molecular FormulaC40H40N6O3
Molecular Weight652.80 g/mol
Exact Mass652.32
IUPAC Nametert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(N5CCCCC5=O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C40H40N6O3/c1-39(2,3)49-38(48)44-40(22-9-23-40)28-18-14-27(15-19-28)35-34(26-16-20-29(21-17-26)45-25-7-6-13-33(45)47)43-37-30-10-4-5-11-31(30)42-36-32(46(35)37)12-8-24-41-36/h4-5,8,10-12,14-21,24H,6-7,9,13,22-23,25H2,1-3H3,(H,41,42)(H,44,48)
InChIKeyFSXVPXOSAFBBSK-UHFFFAOYSA-N
XLogP8.75
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate (CID 69087689) is tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(N5CCCCC5=O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is FSXVPXOSAFBBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O3/c1-39(2,3)49-38(48)44-40(22-9-23-40)28-18-14-27(15-19-28)35-34(26-16-20-29(21-17-26)45-25-7-6-13-33(45)47)43-37-30-10-4-5-11-31(30)42-36-32(46(35)37)12-8-24-41-36/h4-5,8,10-12,14-21,24H,6-7,9,13,22-23,25H2,1-3H3,(H,41,42)(H,44,48).
What are the key properties of tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 652.80 g/mol, XLogP of 8.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 69087689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).