5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

C28H36N4O3 — CID 42751376

IUPAC5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cc(NC(=O)C2CCCC2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H36N4O3/c33-27(22-6-2-3-7-22)30-24-9-10-26(32-13-11-21-5-1-4-8-23(21)20-32)25(19-24)28(34)29-12-14-31-15-17-35-18-16-31/h1,4-5,8-10,19,22H,2-3,6-7,11-18,20H2,(H,29,34)(H,30,33)
InChIKeyUWSMDPUZTNAUQA-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.44
Rot. Bonds7

About 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 42751376) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID42751376
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cc(NC(=O)C2CCCC2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H36N4O3/c33-27(22-6-2-3-7-22)30-24-9-10-26(32-13-11-21-5-1-4-8-23(21)20-32)25(19-24)28(34)29-12-14-31-15-17-35-18-16-31/h1,4-5,8-10,19,22H,2-3,6-7,11-18,20H2,(H,29,34)(H,30,33)
InChIKeyUWSMDPUZTNAUQA-UHFFFAOYSA-N
XLogP3.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 42751375
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064338
5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751472
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 1064004
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide
CID 1063988
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42752860
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064339
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42751474
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751478
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 42659455
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762524
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 5033601

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 42751376) is 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1cc(NC(=O)C2CCCC2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is UWSMDPUZTNAUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c33-27(22-6-2-3-7-22)30-24-9-10-26(32-13-11-21-5-1-4-8-23(21)20-32)25(19-24)28(34)29-12-14-31-15-17-35-18-16-31/h1,4-5,8-10,19,22H,2-3,6-7,11-18,20H2,(H,29,34)(H,30,33).
What are the key properties of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 476.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 42751376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).