cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate

C32H39ClN6O2 — CID 142278002

IUPACcyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate
SMILESC[C@H](C1=Cc2cccnc2[C@H](NCN2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O2/c1-22(29-19-34-20-37(29)2)27-17-23-7-6-12-35-30(23)31(26-11-10-24(33)18-28(26)27)36-21-38-13-15-39(16-14-38)32(40)41-25-8-4-3-5-9-25/h6-7,10-12,17-20,22,25,31,36H,3-5,8-9,13-16,21H2,1-2H3/t22-,31-/m1/s1
InChIKeyYTRHHQNNOYCCMX-JPZYQRIQSA-N
MW575.16 g/mol
LogP5.85
Rot. Bonds6

About cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate

cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate (PubChem CID 142278002) has the molecular formula C32H39ClN6O2 and a molecular weight of 575.16 g/mol. Its IUPAC name is cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate
PubChem CID142278002
Molecular FormulaC32H39ClN6O2
Molecular Weight575.16 g/mol
Exact Mass574.28
IUPAC Namecyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate
SMILESC[C@H](C1=Cc2cccnc2[C@H](NCN2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H39ClN6O2/c1-22(29-19-34-20-37(29)2)27-17-23-7-6-12-35-30(23)31(26-11-10-24(33)18-28(26)27)36-21-38-13-15-39(16-14-38)32(40)41-25-8-4-3-5-9-25/h6-7,10-12,17-20,22,25,31,36H,3-5,8-9,13-16,21H2,1-2H3/t22-,31-/m1/s1
InChIKeyYTRHHQNNOYCCMX-JPZYQRIQSA-N
XLogP5.85
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.16
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate?
The IUPAC name of cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate (CID 142278002) is cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate is C[C@H](C1=Cc2cccnc2[C@H](NCN2CCN(C(=O)OC3CCCCC3)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate?
The InChIKey is YTRHHQNNOYCCMX-JPZYQRIQSA-N. The full InChI is InChI=1S/C32H39ClN6O2/c1-22(29-19-34-20-37(29)2)27-17-23-7-6-12-35-30(23)31(26-11-10-24(33)18-28(26)27)36-21-38-13-15-39(16-14-38)32(40)41-25-8-4-3-5-9-25/h6-7,10-12,17-20,22,25,31,36H,3-5,8-9,13-16,21H2,1-2H3/t22-,31-/m1/s1.
What are the key properties of cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate?
cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate has a molecular weight of 575.16 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[[[(2R)-13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142278002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).