N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide

C27H30N4O2 — CID 130273323

IUPACN-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCC(=O)N1CCc2c(cccc2NCC(=O)N(Cc2ccccc2)Cc2ccccn2)C1
InChIInChI=1S/C27H30N4O2/c1-2-26(32)30-16-14-24-22(19-30)11-8-13-25(24)29-17-27(33)31(18-21-9-4-3-5-10-21)20-23-12-6-7-15-28-23/h3-13,15,29H,2,14,16-20H2,1H3
InChIKeyDMTSPMUENWFCCJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.02
Rot. Bonds8

About N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide

N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 130273323) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID130273323
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCC(=O)N1CCc2c(cccc2NCC(=O)N(Cc2ccccc2)Cc2ccccn2)C1
InChIInChI=1S/C27H30N4O2/c1-2-26(32)30-16-14-24-22(19-30)11-8-13-25(24)29-17-27(33)31(18-21-9-4-3-5-10-21)20-23-12-6-7-15-28-23/h3-13,15,29H,2,14,16-20H2,1H3
InChIKeyDMTSPMUENWFCCJ-UHFFFAOYSA-N
XLogP4.02
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide (CID 130273323) is N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide is CCC(=O)N1CCc2c(cccc2NCC(=O)N(Cc2ccccc2)Cc2ccccn2)C1.
What is the InChIKey of N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is DMTSPMUENWFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-26(32)30-16-14-24-22(19-30)11-8-13-25(24)29-17-27(33)31(18-21-9-4-3-5-10-21)20-23-12-6-7-15-28-23/h3-13,15,29H,2,14,16-20H2,1H3.
What are the key properties of N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide?
N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 442.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-propanoyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 130273323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).