2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide

C31H33N5O4S — CID 42751764

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide
SMILESO=C(NCCN1CCOCC1)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C31H33N5O4S/c37-31(33-14-16-35-17-19-40-20-18-35)27-21-26(10-11-28(27)36-15-12-23-5-1-2-6-25(23)22-36)34-41(38,39)29-9-3-7-24-8-4-13-32-30(24)29/h1-11,13,21,34H,12,14-20,22H2,(H,33,37)
InChIKeyFTLPOSAZXDFMME-UHFFFAOYSA-N
MW571.70 g/mol
LogP3.66
Rot. Bonds8

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide (PubChem CID 42751764) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide
PubChem CID42751764
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide
SMILESO=C(NCCN1CCOCC1)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C31H33N5O4S/c37-31(33-14-16-35-17-19-40-20-18-35)27-21-26(10-11-28(27)36-15-12-23-5-1-2-6-25(23)22-36)34-41(38,39)29-9-3-7-24-8-4-13-32-30(24)29/h1-11,13,21,34H,12,14-20,22H2,(H,33,37)
InChIKeyFTLPOSAZXDFMME-UHFFFAOYSA-N
XLogP3.66
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(quinolin-8-ylsulfonylamino)benzamide
CID 42751769
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)-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
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 1064004
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(3-fluorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751478
N-(2-morpholin-4-ylethyl)quinoline-8-carboxamide
CID 30370396
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(3-nitrobenzoyl)amino]benzamide
CID 1063988
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
5-(decanoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 3919832

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide (CID 42751764) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide is O=C(NCCN1CCOCC1)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide?
The InChIKey is FTLPOSAZXDFMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c37-31(33-14-16-35-17-19-40-20-18-35)27-21-26(10-11-28(27)36-15-12-23-5-1-2-6-25(23)22-36)34-41(38,39)29-9-3-7-24-8-4-13-32-30(24)29/h1-11,13,21,34H,12,14-20,22H2,(H,33,37).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide has a molecular weight of 571.70 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-(quinolin-8-ylsulfonylamino)benzamide is sourced from PubChem (CID 42751764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).