N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C28H41ClN4O3 — CID 130201702

IUPACN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)C1CCCN1C(=O)C(C)C
InChIInChI=1S/C28H41ClN4O3/c1-18(2)27(35)33-11-7-10-25(33)26(34)30-24-15-23(29)14-22(20(24)4)17-31-12-13-32(19(3)16-31)28(36)21-8-5-6-9-21/h14-15,18-19,21,25H,5-13,16-17H2,1-4H3,(H,30,34)
InChIKeyKQDSOLMWMXZWJW-UHFFFAOYSA-N
MW517.11 g/mol
LogP4.46
Rot. Bonds6

About N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 130201702) has the molecular formula C28H41ClN4O3 and a molecular weight of 517.11 g/mol. Its IUPAC name is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID130201702
Molecular FormulaC28H41ClN4O3
Molecular Weight517.11 g/mol
Exact Mass516.29
IUPAC NameN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)C1CCCN1C(=O)C(C)C
InChIInChI=1S/C28H41ClN4O3/c1-18(2)27(35)33-11-7-10-25(33)26(34)30-24-15-23(29)14-22(20(24)4)17-31-12-13-32(19(3)16-31)28(36)21-8-5-6-9-21/h14-15,18-19,21,25H,5-13,16-17H2,1-4H3,(H,30,34)
InChIKeyKQDSOLMWMXZWJW-UHFFFAOYSA-N
XLogP4.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.11
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 140797059
(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
CID 118541429
1-acetyl-N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]piperidine-3-carboxamide
CID 130201796
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-methylpyrrolidine-2-carboxamide
CID 90209477
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
CID 130201819
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 130201702) is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)C1CCCN1C(=O)C(C)C.
What is the InChIKey of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is KQDSOLMWMXZWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O3/c1-18(2)27(35)33-11-7-10-25(33)26(34)30-24-15-23(29)14-22(20(24)4)17-31-12-13-32(19(3)16-31)28(36)21-8-5-6-9-21/h14-15,18-19,21,25H,5-13,16-17H2,1-4H3,(H,30,34).
What are the key properties of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 517.11 g/mol, XLogP of 4.46, 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-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 130201702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).