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

C33H39N5O2 — CID 73333229

IUPAC2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIInChI=1S/C33H39N5O2/c1-2-37-21-25-10-12-28(19-26(25)22-37)36-32(39)29-13-11-24(20-31(29)35-27-7-4-3-5-8-27)33(40)38-17-14-23(15-18-38)30-9-6-16-34-30/h3-5,7-8,10-13,19-20,23,30,34-35H,2,6,9,14-18,21-22H2,1H3,(H,36,39)
InChIKeyBKWGSIZDACKFHE-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.62
Rot. Bonds7

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

2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide (PubChem CID 73333229) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide.

Molecular Properties

Compound Name2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide
PubChem CID73333229
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide
SMILESCCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIInChI=1S/C33H39N5O2/c1-2-37-21-25-10-12-28(19-26(25)22-37)36-32(39)29-13-11-24(20-31(29)35-27-7-4-3-5-8-27)33(40)38-17-14-23(15-18-38)30-9-6-16-34-30/h3-5,7-8,10-13,19-20,23,30,34-35H,2,6,9,14-18,21-22H2,1H3,(H,36,39)
InChIKeyBKWGSIZDACKFHE-UHFFFAOYSA-N
XLogP5.62
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
The IUPAC name of 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide (CID 73333229) is 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide.
What is the SMILES notation for 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
The canonical SMILES for 2-anilino-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)cc3Nc3ccccc3)cc2C1.
What is the InChIKey of 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
The InChIKey is BKWGSIZDACKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-2-37-21-25-10-12-28(19-26(25)22-37)36-32(39)29-13-11-24(20-31(29)35-27-7-4-3-5-8-27)33(40)38-17-14-23(15-18-38)30-9-6-16-34-30/h3-5,7-8,10-13,19-20,23,30,34-35H,2,6,9,14-18,21-22H2,1H3,(H,36,39).
What are the key properties of 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide?
2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide has a molecular weight of 537.71 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(2-ethyl-1,3-dihydroisoindol-5-yl)-4-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)benzamide is sourced from PubChem (CID 73333229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).