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

C32H38ClN5O4 — CID 146700510

IUPACpropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCOCC(=O)C[C@H](C1=Cc2cccnc2[C@@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H38ClN5O4/c1-21(2)42-31(40)37-11-13-38(14-12-37)32(3)28-9-8-23(33)16-26(28)25(15-22-7-6-10-35-30(22)32)27(17-24(39)19-41-5)29-18-34-20-36(29)4/h6-10,15-16,18,20-21,27H,11-14,17,19H2,1-5H3/t27-,32+/m1/s1
InChIKeyQTJIEFUWRZXYDF-ZUKKLESISA-N
MW592.14 g/mol
LogP5.14
Rot. Bonds8

About propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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 146700510) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID146700510
Molecular FormulaC32H38ClN5O4
Molecular Weight592.14 g/mol
Exact Mass591.26
IUPAC Namepropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCOCC(=O)C[C@H](C1=Cc2cccnc2[C@@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C32H38ClN5O4/c1-21(2)42-31(40)37-11-13-38(14-12-37)32(3)28-9-8-23(33)16-26(28)25(15-22-7-6-10-35-30(22)32)27(17-24(39)19-41-5)29-18-34-20-36(29)4/h6-10,15-16,18,20-21,27H,11-14,17,19H2,1-5H3/t27-,32+/m1/s1
InChIKeyQTJIEFUWRZXYDF-ZUKKLESISA-N
XLogP5.14
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 146700510) is propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is COCC(=O)C[C@H](C1=Cc2cccnc2[C@@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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 QTJIEFUWRZXYDF-ZUKKLESISA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-21(2)42-31(40)37-11-13-38(14-12-37)32(3)28-9-8-23(33)16-26(28)25(15-22-7-6-10-35-30(22)32)27(17-24(39)19-41-5)29-18-34-20-36(29)4/h6-10,15-16,18,20-21,27H,11-14,17,19H2,1-5H3/t27-,32+/m1/s1.
What are the key properties of propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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 592.14 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-4-methoxy-1-(3-methylimidazol-4-yl)-3-oxobutyl]-2-methyl-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 146700510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).