N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide

C25H36ClN3O3 — CID 118544641

IUPACN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)C[C@H]1CCOC1
InChIInChI=1S/C25H36ClN3O3/c1-17-14-28(8-9-29(17)25(31)20-5-3-4-6-20)15-21-12-22(26)13-23(18(21)2)27-24(30)11-19-7-10-32-16-19/h12-13,17,19-20H,3-11,14-16H2,1-2H3,(H,27,30)/t17-,19+/m0/s1
InChIKeyPOYWIYGTMNPHLI-PKOBYXMFSA-N
MW462.03 g/mol
LogP4.24
Rot. Bonds6

About N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide (PubChem CID 118544641) has the molecular formula C25H36ClN3O3 and a molecular weight of 462.03 g/mol. Its IUPAC name is N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide
PubChem CID118544641
Molecular FormulaC25H36ClN3O3
Molecular Weight462.03 g/mol
Exact Mass461.24
IUPAC NameN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)C[C@H]1CCOC1
InChIInChI=1S/C25H36ClN3O3/c1-17-14-28(8-9-29(17)25(31)20-5-3-4-6-20)15-21-12-22(26)13-23(18(21)2)27-24(30)11-19-7-10-32-16-19/h12-13,17,19-20H,3-11,14-16H2,1-2H3,(H,27,30)/t17-,19+/m0/s1
InChIKeyPOYWIYGTMNPHLI-PKOBYXMFSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.03
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide?
The IUPAC name of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide (CID 118544641) is N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide.
What is the SMILES notation for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide?
The canonical SMILES for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)C[C@H]1CCOC1.
What is the InChIKey of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide?
The InChIKey is POYWIYGTMNPHLI-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H36ClN3O3/c1-17-14-28(8-9-29(17)25(31)20-5-3-4-6-20)15-21-12-22(26)13-23(18(21)2)27-24(30)11-19-7-10-32-16-19/h12-13,17,19-20H,3-11,14-16H2,1-2H3,(H,27,30)/t17-,19+/m0/s1.
What are the key properties of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide?
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide has a molecular weight of 462.03 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide is sourced from PubChem (CID 118544641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).