N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide

C25H26N4O3 — CID 70038058

IUPACN-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](OCc1ccccc1)[C@@H](CCOc1ccc2ccncc2c1)NC(=O)c1cnc[nH]1
InChIInChI=1S/C25H26N4O3/c1-18(32-16-19-5-3-2-4-6-19)23(29-25(30)24-15-27-17-28-24)10-12-31-22-8-7-20-9-11-26-14-21(20)13-22/h2-9,11,13-15,17-18,23H,10,12,16H2,1H3,(H,27,28)(H,29,30)/t18-,23+/m0/s1
InChIKeyGCPDUKRAGDLNOE-FDDCHVKYSA-N
MW430.51 g/mol
LogP4.13
Rot. Bonds10

About N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide

N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 70038058) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID70038058
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](OCc1ccccc1)[C@@H](CCOc1ccc2ccncc2c1)NC(=O)c1cnc[nH]1
InChIInChI=1S/C25H26N4O3/c1-18(32-16-19-5-3-2-4-6-19)23(29-25(30)24-15-27-17-28-24)10-12-31-22-8-7-20-9-11-26-14-21(20)13-22/h2-9,11,13-15,17-18,23H,10,12,16H2,1H3,(H,27,28)(H,29,30)/t18-,23+/m0/s1
InChIKeyGCPDUKRAGDLNOE-FDDCHVKYSA-N
XLogP4.13
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide (CID 70038058) is N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide is C[C@H](OCc1ccccc1)[C@@H](CCOc1ccc2ccncc2c1)NC(=O)c1cnc[nH]1.
What is the InChIKey of N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is GCPDUKRAGDLNOE-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-18(32-16-19-5-3-2-4-6-19)23(29-25(30)24-15-27-17-28-24)10-12-31-22-8-7-20-9-11-26-14-21(20)13-22/h2-9,11,13-15,17-18,23H,10,12,16H2,1H3,(H,27,28)(H,29,30)/t18-,23+/m0/s1.
What are the key properties of N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-isoquinolin-7-yloxy-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70038058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).