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

C27H34N4O2 — CID 73333227

IUPACN-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O2/c1-2-29-18-22-9-10-24(17-23(22)19-29)28-26(32)20-5-7-21(8-6-20)27(33)31-15-11-25(12-16-31)30-13-3-4-14-30/h5-10,17,25H,2-4,11-16,18-19H2,1H3,(H,28,32)
InChIKeyWLYODYRGAADTOM-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.97
Rot. Bonds5

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

N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide (PubChem CID 73333227) 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-1-ylpiperidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide
PubChem CID73333227
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIInChI=1S/C27H34N4O2/c1-2-29-18-22-9-10-24(17-23(22)19-29)28-26(32)20-5-7-21(8-6-20)27(33)31-15-11-25(12-16-31)30-13-3-4-14-30/h5-10,17,25H,2-4,11-16,18-19H2,1H3,(H,28,32)
InChIKeyWLYODYRGAADTOM-UHFFFAOYSA-N
XLogP3.97
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-1-ylpiperidine-1-carbonyl)benzamide?
The IUPAC name of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide (CID 73333227) is N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide.
What is the SMILES notation for N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide?
The canonical SMILES for N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide is CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1.
What is the InChIKey of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide?
The InChIKey is WLYODYRGAADTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-29-18-22-9-10-24(17-23(22)19-29)28-26(32)20-5-7-21(8-6-20)27(33)31-15-11-25(12-16-31)30-13-3-4-14-30/h5-10,17,25H,2-4,11-16,18-19H2,1H3,(H,28,32).
What are the key properties of N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide?
N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide has a molecular weight of 446.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 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-1-ylpiperidine-1-carbonyl)benzamide is sourced from PubChem (CID 73333227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).