N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide

C26H22N6O2 — CID 167935636

IUPACN-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide
SMILESO=C(Cn1ccnn1)NCC(NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C26H22N6O2/c33-25(17-32-12-11-29-31-32)28-16-24(20-10-9-18-5-1-2-6-19(18)13-20)30-26(34)23-15-27-14-21-7-3-4-8-22(21)23/h1-15,24H,16-17H2,(H,28,33)(H,30,34)
InChIKeyLZLXJZVJMUUHEP-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.27
Rot. Bonds7

About N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide

N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide (PubChem CID 167935636) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide
PubChem CID167935636
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide
SMILESO=C(Cn1ccnn1)NCC(NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C26H22N6O2/c33-25(17-32-12-11-29-31-32)28-16-24(20-10-9-18-5-1-2-6-19(18)13-20)30-26(34)23-15-27-14-21-7-3-4-8-22(21)23/h1-15,24H,16-17H2,(H,28,33)(H,30,34)
InChIKeyLZLXJZVJMUUHEP-UHFFFAOYSA-N
XLogP3.27
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(isoquinoline-4-carbonylamino)-2-naphthalen-2-ylethyl]-1,3-oxazole-5-carboxamide
CID 167938401
N-[2-(furan-3-carbonylamino)-1-naphthalen-2-ylethyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 167864715
N-[2-[(4-methylpyridine-3-carbonyl)amino]-2-naphthalen-2-ylethyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 166329178
[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
CID 123919878
2-tert-butyl-N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]tetrazole-5-carboxamide
CID 154875030
N-[1-(4-bromophenyl)ethyl]isoquinoline-4-carboxamide
CID 87023885
N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]-2-(5-methyltetrazol-1-yl)acetamide
CID 154874910
N-[(4-hydroxyphenyl)methyl]-2-(triazol-1-yl)acetamide
CID 113264687
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(triazol-1-yl)acetamide
CID 113258739
N-[2-[(2-chloroacetyl)amino]-1-naphthalen-2-ylethyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
CID 154875057
N-[(1S)-1-naphthalen-2-ylethyl]-2-(tetrazol-1-yl)acetamide
CID 51513287
2-ethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 154875331

Frequently Asked Questions

What is the IUPAC name of N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide (CID 167935636) is N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide is O=C(Cn1ccnn1)NCC(NC(=O)c1cncc2ccccc12)c1ccc2ccccc2c1.
What is the InChIKey of N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide?
The InChIKey is LZLXJZVJMUUHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c33-25(17-32-12-11-29-31-32)28-16-24(20-10-9-18-5-1-2-6-19(18)13-20)30-26(34)23-15-27-14-21-7-3-4-8-22(21)23/h1-15,24H,16-17H2,(H,28,33)(H,30,34).
What are the key properties of N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide?
N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-naphthalen-2-yl-2-[[2-(triazol-1-yl)acetyl]amino]ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 167935636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).