2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide

C27H30N4O2 — CID 42762511

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C27H30N4O2/c1-2-3-10-26(32)30-23-11-12-25(31-15-13-21-8-4-5-9-22(21)19-31)24(16-23)27(33)29-18-20-7-6-14-28-17-20/h4-9,11-12,14,16-17H,2-3,10,13,15,18-19H2,1H3,(H,29,33)(H,30,32)
InChIKeyBVTIZMXOFCJYBO-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.70
Rot. Bonds8

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42762511) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42762511
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1
InChIInChI=1S/C27H30N4O2/c1-2-3-10-26(32)30-23-11-12-25(31-15-13-21-8-4-5-9-22(21)19-31)24(16-23)27(33)29-18-20-7-6-14-28-17-20/h4-9,11-12,14,16-17H,2-3,10,13,15,18-19H2,1H3,(H,29,33)(H,30,32)
InChIKeyBVTIZMXOFCJYBO-UHFFFAOYSA-N
XLogP4.70
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42762515
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762524
2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4276145
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 4676984
5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 1054478
2-(4-benzylpiperidin-1-yl)-5-(heptanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4018849
2-(4-benzylpiperidin-1-yl)-5-(decanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 4266773
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(hexanoylamino)-N-(2-methylpropyl)benzamide
CID 3951145
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-(octanoylamino)benzamide
CID 3706920
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762519
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(octanoylamino)-N-propan-2-ylbenzamide
CID 3487078

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide (CID 42762511) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide is CCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is BVTIZMXOFCJYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-3-10-26(32)30-23-11-12-25(31-15-13-21-8-4-5-9-22(21)19-31)24(16-23)27(33)29-18-20-7-6-14-28-17-20/h4-9,11-12,14,16-17H,2-3,10,13,15,18-19H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 442.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42762511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).