N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

C35H42ClN5O3 — CID 69432900

IUPACN-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
SMILESCN1CCCC(Oc2ccccc2N2CCN(C(=O)C(NC(=O)CC3NCc4ccccc43)[C@@H](Cl)c3ccccc3)CC2)C1
InChIInChI=1S/C35H42ClN5O3/c1-39-17-9-13-27(24-39)44-31-16-8-7-15-30(31)40-18-20-41(21-19-40)35(43)34(33(36)25-10-3-2-4-11-25)38-32(42)22-29-28-14-6-5-12-26(28)23-37-29/h2-8,10-12,14-16,27,29,33-34,37H,9,13,17-24H2,1H3,(H,38,42)/t27?,29?,33-,34?/m0/s1
InChIKeyMFCVCPAVGPYVAM-BJESIZPZSA-N
MW616.21 g/mol
LogP4.51
Rot. Bonds9

About N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (PubChem CID 69432900) has the molecular formula C35H42ClN5O3 and a molecular weight of 616.21 g/mol. Its IUPAC name is N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
PubChem CID69432900
Molecular FormulaC35H42ClN5O3
Molecular Weight616.21 g/mol
Exact Mass615.30
IUPAC NameN-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
SMILESCN1CCCC(Oc2ccccc2N2CCN(C(=O)C(NC(=O)CC3NCc4ccccc43)[C@@H](Cl)c3ccccc3)CC2)C1
InChIInChI=1S/C35H42ClN5O3/c1-39-17-9-13-27(24-39)44-31-16-8-7-15-30(31)40-18-20-41(21-19-40)35(43)34(33(36)25-10-3-2-4-11-25)38-32(42)22-29-28-14-6-5-12-26(28)23-37-29/h2-8,10-12,14-16,27,29,33-34,37H,9,13,17-24H2,1H3,(H,38,42)/t27?,29?,33-,34?/m0/s1
InChIKeyMFCVCPAVGPYVAM-BJESIZPZSA-N
XLogP4.51
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.21
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (CID 69432900) is N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is CN1CCCC(Oc2ccccc2N2CCN(C(=O)C(NC(=O)CC3NCc4ccccc43)[C@@H](Cl)c3ccccc3)CC2)C1.
What is the InChIKey of N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
The InChIKey is MFCVCPAVGPYVAM-BJESIZPZSA-N. The full InChI is InChI=1S/C35H42ClN5O3/c1-39-17-9-13-27(24-39)44-31-16-8-7-15-30(31)40-18-20-41(21-19-40)35(43)34(33(36)25-10-3-2-4-11-25)38-32(42)22-29-28-14-6-5-12-26(28)23-37-29/h2-8,10-12,14-16,27,29,33-34,37H,9,13,17-24H2,1H3,(H,38,42)/t27?,29?,33-,34?/m0/s1.
What are the key properties of N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?
N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide has a molecular weight of 616.21 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-chloro-3-[4-[2-(1-methylpiperidin-3-yl)oxyphenyl]piperazin-1-yl]-3-oxo-1-phenylpropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is sourced from PubChem (CID 69432900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).