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

C29H32ClN5O3 — CID 46232172

IUPACcyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H32ClN5O3/c1-33-18-31-17-25(33)28(36)24-15-19-5-4-10-32-26(19)27(22-9-8-20(30)16-23(22)24)34-11-13-35(14-12-34)29(37)38-21-6-2-3-7-21/h4-5,8-10,15-18,21,27-28,36H,2-3,6-7,11-14H2,1H3/t27-,28+/m0/s1
InChIKeyBKGLHAFCZZNHGT-WUFINQPMSA-N
MW534.06 g/mol
LogP4.84
Rot. Bonds4

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

cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 46232172) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 Namecyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 CID46232172
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC Namecyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H32ClN5O3/c1-33-18-31-17-25(33)28(36)24-15-19-5-4-10-32-26(19)27(22-9-8-20(30)16-23(22)24)34-11-13-35(14-12-34)29(37)38-21-6-2-3-7-21/h4-5,8-10,15-18,21,27-28,36H,2-3,6-7,11-14H2,1H3/t27-,28+/m0/s1
InChIKeyBKGLHAFCZZNHGT-WUFINQPMSA-N
XLogP4.84
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 46232172) is cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 BKGLHAFCZZNHGT-WUFINQPMSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-33-18-31-17-25(33)28(36)24-15-19-5-4-10-32-26(19)27(22-9-8-20(30)16-23(22)24)34-11-13-35(14-12-34)29(37)38-21-6-2-3-7-21/h4-5,8-10,15-18,21,27-28,36H,2-3,6-7,11-14H2,1H3/t27-,28+/m0/s1.
What are the key properties of cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 534.06 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)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 46232172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).