tert-butyl 4-[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]piperidine-1-carboxylate

C30H39ClN4O3 — CID 10506589

IUPACtert-butyl 4-[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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C30H39ClN4O3/c1-30(2,3)38-29(37)35-13-10-21(11-14-35)19-26(36)33-15-17-34(18-16-33)28-25-9-8-24(31)20-23(25)7-6-22-5-4-12-32-27(22)28/h4-5,8-9,12,20-21,28H,6-7,10-11,13-19H2,1-3H3
InChIKeyYDDWRTVPRXYBAT-UHFFFAOYSA-N
MW539.12 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl 4-[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]piperidine-1-carboxylate

tert-butyl 4-[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]piperidine-1-carboxylate (PubChem CID 10506589) has the molecular formula C30H39ClN4O3 and a molecular weight of 539.12 g/mol. Its IUPAC name is tert-butyl 4-[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]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[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]piperidine-1-carboxylate
PubChem CID10506589
Molecular FormulaC30H39ClN4O3
Molecular Weight539.12 g/mol
Exact Mass538.27
IUPAC Nametert-butyl 4-[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]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1
InChIInChI=1S/C30H39ClN4O3/c1-30(2,3)38-29(37)35-13-10-21(11-14-35)19-26(36)33-15-17-34(18-16-33)28-25-9-8-24(31)20-23(25)7-6-22-5-4-12-32-27(22)28/h4-5,8-9,12,20-21,28H,6-7,10-11,13-19H2,1-3H3
InChIKeyYDDWRTVPRXYBAT-UHFFFAOYSA-N
XLogP5.10
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[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]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[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]piperidine-1-carboxylate (CID 10506589) is tert-butyl 4-[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]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[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]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[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]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[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]piperidine-1-carboxylate?
The InChIKey is YDDWRTVPRXYBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O3/c1-30(2,3)38-29(37)35-13-10-21(11-14-35)19-26(36)33-15-17-34(18-16-33)28-25-9-8-24(31)20-23(25)7-6-22-5-4-12-32-27(22)28/h4-5,8-9,12,20-21,28H,6-7,10-11,13-19H2,1-3H3.
What are the key properties of tert-butyl 4-[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]piperidine-1-carboxylate?
tert-butyl 4-[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]piperidine-1-carboxylate has a molecular weight of 539.12 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[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]piperidine-1-carboxylate is sourced from PubChem (CID 10506589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).