N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide

C18H24N10O — CID 72846065

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
SMILESNc1n[nH]c(CNC(=O)CCCn2nnnc2CN2CCc3ccccc3C2)n1
InChIInChI=1S/C18H24N10O/c19-18-21-15(22-24-18)10-20-17(29)6-3-8-28-16(23-25-26-28)12-27-9-7-13-4-1-2-5-14(13)11-27/h1-2,4-5H,3,6-12H2,(H,20,29)(H3,19,21,22,24)
InChIKeyWHCKUTZSSBUWDA-UHFFFAOYSA-N
MW396.46 g/mol
LogP0.03
Rot. Bonds8

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide (PubChem CID 72846065) has the molecular formula C18H24N10O and a molecular weight of 396.46 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
PubChem CID72846065
Molecular FormulaC18H24N10O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide
SMILESNc1n[nH]c(CNC(=O)CCCn2nnnc2CN2CCc3ccccc3C2)n1
InChIInChI=1S/C18H24N10O/c19-18-21-15(22-24-18)10-20-17(29)6-3-8-28-16(23-25-26-28)12-27-9-7-13-4-1-2-5-14(13)11-27/h1-2,4-5H,3,6-12H2,(H,20,29)(H3,19,21,22,24)
InChIKeyWHCKUTZSSBUWDA-UHFFFAOYSA-N
XLogP0.03
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide with MolForge

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Related Compounds

N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 72896910
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 75100860
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butan-1-one
CID 29103258
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 72868747
2-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 858122
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 72873378
N-[(3-methyl-4-pyridinyl)methyl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butanamide
CID 72923800
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]ethanone
CID 97278232
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
N-[(1-ethylpyrazol-4-yl)methyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
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7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide (CID 72846065) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide is Nc1n[nH]c(CNC(=O)CCCn2nnnc2CN2CCc3ccccc3C2)n1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide?
The InChIKey is WHCKUTZSSBUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N10O/c19-18-21-15(22-24-18)10-20-17(29)6-3-8-28-16(23-25-26-28)12-27-9-7-13-4-1-2-5-14(13)11-27/h1-2,4-5H,3,6-12H2,(H,20,29)(H3,19,21,22,24).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide has a molecular weight of 396.46 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]butanamide is sourced from PubChem (CID 72846065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).