N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide

C27H34N4O2 — CID 73334066

IUPACN-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O2/c1-2-30-17-22-9-10-24(16-23(22)18-30)29-26(32)20-5-7-21(8-6-20)27(33)31-14-11-19(12-15-31)25-4-3-13-28-25/h5-10,16,19,25,28H,2-4,11-15,17-18H2,1H3,(H,29,32)
InChIKeyOBWFOTDCVMCZMZ-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.88
Rot. Bonds5

About N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide

N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide (PubChem CID 73334066) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide
PubChem CID73334066
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O2/c1-2-30-17-22-9-10-24(16-23(22)18-30)29-26(32)20-5-7-21(8-6-20)27(33)31-14-11-19(12-15-31)25-4-3-13-28-25/h5-10,16,19,25,28H,2-4,11-15,17-18H2,1H3,(H,29,32)
InChIKeyOBWFOTDCVMCZMZ-UHFFFAOYSA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
The IUPAC name of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide (CID 73334066) is N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide.
What is the SMILES notation for N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
The canonical SMILES for N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide is CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1.
What is the InChIKey of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
The InChIKey is OBWFOTDCVMCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-30-17-22-9-10-24(16-23(22)18-30)29-26(32)20-5-7-21(8-6-20)27(33)31-14-11-19(12-15-31)25-4-3-13-28-25/h5-10,16,19,25,28H,2-4,11-15,17-18H2,1H3,(H,29,32).
What are the key properties of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide has a molecular weight of 446.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide is sourced from PubChem (CID 73334066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).