tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate

C25H31ClN4O3 — CID 10528378

IUPACtert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H31ClN4O3/c1-25(2,3)33-24(32)28-16-21(31)29-11-13-30(14-12-29)23-20-9-8-19(26)15-18(20)7-6-17-5-4-10-27-22(17)23/h4-5,8-10,15,23H,6-7,11-14,16H2,1-3H3,(H,28,32)
InChIKeyKBTFXJQCDDPMJV-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 10528378) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID10528378
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Nametert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H31ClN4O3/c1-25(2,3)33-24(32)28-16-21(31)29-11-13-30(14-12-29)23-20-9-8-19(26)15-18(20)7-6-17-5-4-10-27-22(17)23/h4-5,8-10,15,23H,6-7,11-14,16H2,1-3H3,(H,28,32)
InChIKeyKBTFXJQCDDPMJV-UHFFFAOYSA-N
XLogP3.59
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate (CID 10528378) is tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is KBTFXJQCDDPMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-25(2,3)33-24(32)28-16-21(31)29-11-13-30(14-12-29)23-20-9-8-19(26)15-18(20)7-6-17-5-4-10-27-22(17)23/h4-5,8-10,15,23H,6-7,11-14,16H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 471.00 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 10528378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).