[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C31H39ClN6O2 — CID 11856039

IUPAC[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1
InChIInChI=1S/C31H39ClN6O2/c1-4-25-21-37(29-27(32)19-24(20-35-29)28-33-13-14-34-28)17-18-38(25)26-10-15-36(16-11-26)30(39)23-7-5-22(6-8-23)9-12-31(2,3)40/h5-8,19-20,25-26,40H,4,10-11,13-18,21H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyONMANVCXZXTFKS-VWLOTQADSA-N
MW563.15 g/mol
LogP3.41
Rot. Bonds5

About [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 11856039) has the molecular formula C31H39ClN6O2 and a molecular weight of 563.15 g/mol. Its IUPAC name is [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
PubChem CID11856039
Molecular FormulaC31H39ClN6O2
Molecular Weight563.15 g/mol
Exact Mass562.28
IUPAC Name[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1
InChIInChI=1S/C31H39ClN6O2/c1-4-25-21-37(29-27(32)19-24(20-35-29)28-33-13-14-34-28)17-18-38(25)26-10-15-36(16-11-26)30(39)23-7-5-22(6-8-23)9-12-31(2,3)40/h5-8,19-20,25-26,40H,4,10-11,13-18,21H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyONMANVCXZXTFKS-VWLOTQADSA-N
XLogP3.41
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.15
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The IUPAC name of [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 11856039) is [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.
What is the SMILES notation for [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The canonical SMILES for [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1.
What is the InChIKey of [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The InChIKey is ONMANVCXZXTFKS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39ClN6O2/c1-4-25-21-37(29-27(32)19-24(20-35-29)28-33-13-14-34-28)17-18-38(25)26-10-15-36(16-11-26)30(39)23-7-5-22(6-8-23)9-12-31(2,3)40/h5-8,19-20,25-26,40H,4,10-11,13-18,21H2,1-3H3,(H,33,34)/t25-/m0/s1.
What are the key properties of [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 563.15 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 11856039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).