phenyl 4-[2-[4-(6-bromo-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

C32H34BrClN4O3 — CID 10841787

IUPACphenyl 4-[2-[4-(6-bromo-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
SMILESO=C(CC1CCN(C(=O)Oc2ccccc2)CC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C32H34BrClN4O3/c33-25-19-24-7-6-23-20-26(34)8-9-28(23)31(30(24)35-21-25)37-16-14-36(15-17-37)29(39)18-22-10-12-38(13-11-22)32(40)41-27-4-2-1-3-5-27/h1-5,8-9,19-22,31H,6-7,10-18H2
InChIKeyPHLAKICDEGLMTH-UHFFFAOYSA-N
MW638.01 g/mol
LogP6.13
Rot. Bonds4

About phenyl 4-[2-[4-(6-bromo-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

phenyl 4-[2-[4-(6-bromo-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 10841787) has the molecular formula C32H34BrClN4O3 and a molecular weight of 638.01 g/mol. Its IUPAC name is phenyl 4-[2-[4-(6-bromo-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 Namephenyl 4-[2-[4-(6-bromo-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 CID10841787
Molecular FormulaC32H34BrClN4O3
Molecular Weight638.01 g/mol
Exact Mass636.15
IUPAC Namephenyl 4-[2-[4-(6-bromo-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
SMILESO=C(CC1CCN(C(=O)Oc2ccccc2)CC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIInChI=1S/C32H34BrClN4O3/c33-25-19-24-7-6-23-20-26(34)8-9-28(23)31(30(24)35-21-25)37-16-14-36(15-17-37)29(39)18-22-10-12-38(13-11-22)32(40)41-27-4-2-1-3-5-27/h1-5,8-9,19-22,31H,6-7,10-18H2
InChIKeyPHLAKICDEGLMTH-UHFFFAOYSA-N
XLogP6.13
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.01
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl 4-[2-[4-(6-bromo-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 phenyl 4-[2-[4-(6-bromo-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 phenyl 4-[2-[4-(6-bromo-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 10841787) is phenyl 4-[2-[4-(6-bromo-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 phenyl 4-[2-[4-(6-bromo-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 phenyl 4-[2-[4-(6-bromo-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 O=C(CC1CCN(C(=O)Oc2ccccc2)CC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.
What is the InChIKey of phenyl 4-[2-[4-(6-bromo-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 PHLAKICDEGLMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrClN4O3/c33-25-19-24-7-6-23-20-26(34)8-9-28(23)31(30(24)35-21-25)37-16-14-36(15-17-37)29(39)18-22-10-12-38(13-11-22)32(40)41-27-4-2-1-3-5-27/h1-5,8-9,19-22,31H,6-7,10-18H2.
What are the key properties of phenyl 4-[2-[4-(6-bromo-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?
phenyl 4-[2-[4-(6-bromo-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 638.01 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-[4-(6-bromo-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 10841787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).