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

C28H30N4O2 — CID 42762524

IUPAC5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H30N4O2/c33-27(22-8-2-3-9-22)31-24-11-12-26(32-15-13-21-7-1-4-10-23(21)19-32)25(16-24)28(34)30-18-20-6-5-14-29-17-20/h1,4-7,10-12,14,16-17,22H,2-3,8-9,13,15,18-19H2,(H,30,34)(H,31,33)
InChIKeyBBTMJCYJTWVXOK-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.70
Rot. Bonds6

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

5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42762524) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42762524
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H30N4O2/c33-27(22-8-2-3-9-22)31-24-11-12-26(32-15-13-21-7-1-4-10-23(21)19-32)25(16-24)28(34)30-18-20-6-5-14-29-17-20/h1,4-7,10-12,14,16-17,22H,2-3,8-9,13,15,18-19H2,(H,30,34)(H,31,33)
InChIKeyBBTMJCYJTWVXOK-UHFFFAOYSA-N
XLogP4.70
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42762515
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762511
5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 1054478
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-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762519
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42752860
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
5-(3,3-dimethylbutanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756056
5-[(3,5-dichlorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055057
N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065660
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 42762524) is 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is BBTMJCYJTWVXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-27(22-8-2-3-9-22)31-24-11-12-26(32-15-13-21-7-1-4-10-23(21)19-32)25(16-24)28(34)30-18-20-6-5-14-29-17-20/h1,4-7,10-12,14,16-17,22H,2-3,8-9,13,15,18-19H2,(H,30,34)(H,31,33).
What are the key properties of 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 454.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42762524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).