2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide

C30H28N4O2 — CID 2988802

IUPAC2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H28N4O2/c35-29(33-28-10-4-3-9-27(28)30(36)32-19-23-6-5-16-31-18-23)25-13-11-22(12-14-25)20-34-17-15-24-7-1-2-8-26(24)21-34/h1-14,16,18H,15,17,19-21H2,(H,32,36)(H,33,35)
InChIKeyLUUXMIADBJZJAV-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.82
Rot. Bonds7

About 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide

2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 2988802) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID2988802
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C30H28N4O2/c35-29(33-28-10-4-3-9-27(28)30(36)32-19-23-6-5-16-31-18-23)25-13-11-22(12-14-25)20-34-17-15-24-7-1-2-8-26(24)21-34/h1-14,16,18H,15,17,19-21H2,(H,32,36)(H,33,35)
InChIKeyLUUXMIADBJZJAV-UHFFFAOYSA-N
XLogP4.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 2988802) is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is LUUXMIADBJZJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c35-29(33-28-10-4-3-9-27(28)30(36)32-19-23-6-5-16-31-18-23)25-13-11-22(12-14-25)20-34-17-15-24-7-1-2-8-26(24)21-34/h1-14,16,18H,15,17,19-21H2,(H,32,36)(H,33,35).
What are the key properties of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide?
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 2988802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).