propan-2-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

C29H33ClN6O3 — CID 85117099

IUPACpropan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C29H33ClN6O3/c1-18(2)39-29(38)36-12-10-35(11-13-36)28-22-8-7-21(30)15-23(22)24(14-20-6-5-9-32-26(20)28)27(33-19(3)37)25-16-31-17-34(25)4/h5-9,14-18,27-28H,10-13H2,1-4H3,(H,33,37)
InChIKeyBODUZEGIJGIQCJ-UHFFFAOYSA-N
MW549.08 g/mol
LogP4.45
Rot. Bonds5

About propan-2-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

propan-2-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 85117099) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is propan-2-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 Namepropan-2-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 CID85117099
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC Namepropan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C29H33ClN6O3/c1-18(2)39-29(38)36-12-10-35(11-13-36)28-22-8-7-21(30)15-23(22)24(14-20-6-5-9-32-26(20)28)27(33-19(3)37)25-16-31-17-34(25)4/h5-9,14-18,27-28H,10-13H2,1-4H3,(H,33,37)
InChIKeyBODUZEGIJGIQCJ-UHFFFAOYSA-N
XLogP4.45
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-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 propan-2-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 85117099) is propan-2-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 propan-2-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 propan-2-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)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of propan-2-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 BODUZEGIJGIQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c1-18(2)39-29(38)36-12-10-35(11-13-36)28-22-8-7-21(30)15-23(22)24(14-20-6-5-9-32-26(20)28)27(33-19(3)37)25-16-31-17-34(25)4/h5-9,14-18,27-28H,10-13H2,1-4H3,(H,33,37).
What are the key properties of propan-2-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?
propan-2-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 549.08 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-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 85117099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).