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

C31H35ClN6O4 — CID 85111100

IUPACoxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C31H35ClN6O4/c1-20(39)35-29(27-18-33-19-36(27)2)26-16-21-4-3-9-34-28(21)30(24-6-5-22(32)17-25(24)26)37-10-12-38(13-11-37)31(40)42-23-7-14-41-15-8-23/h3-6,9,16-19,23,29-30H,7-8,10-15H2,1-2H3,(H,35,39)
InChIKeyWUOSSHJJXXKSCK-UHFFFAOYSA-N
MW591.11 g/mol
LogP4.22
Rot. Bonds5

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

oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 85111100) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID85111100
Molecular FormulaC31H35ClN6O4
Molecular Weight591.11 g/mol
Exact Mass590.24
IUPAC Nameoxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C31H35ClN6O4/c1-20(39)35-29(27-18-33-19-36(27)2)26-16-21-4-3-9-34-28(21)30(24-6-5-22(32)17-25(24)26)37-10-12-38(13-11-37)31(40)42-23-7-14-41-15-8-23/h3-6,9,16-19,23,29-30H,7-8,10-15H2,1-2H3,(H,35,39)
InChIKeyWUOSSHJJXXKSCK-UHFFFAOYSA-N
XLogP4.22
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 85111100) is oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is WUOSSHJJXXKSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-20(39)35-29(27-18-33-19-36(27)2)26-16-21-4-3-9-34-28(21)30(24-6-5-22(32)17-25(24)26)37-10-12-38(13-11-37)31(40)42-23-7-14-41-15-8-23/h3-6,9,16-19,23,29-30H,7-8,10-15H2,1-2H3,(H,35,39).
What are the key properties of oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 591.11 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[10-[acetamido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 85111100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).