N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide

C26H29FN4O2 — CID 121336063

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide
SMILESC[C@H](NC(=O)c1ncc[nH]1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C26H29FN4O2/c1-17(30-26(32)25-28-10-11-29-25)20-6-4-18(5-7-20)13-31-14-21-8-9-22(33-16-19-2-3-19)12-23(21)24(27)15-31/h4-12,17,19,24H,2-3,13-16H2,1H3,(H,28,29)(H,30,32)/t17-,24?/m0/s1
InChIKeyNJWWEIAHMHOLCD-KEJDIYNNSA-N
MW448.54 g/mol
LogP4.72
Rot. Bonds8

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide (PubChem CID 121336063) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide
PubChem CID121336063
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide
SMILESC[C@H](NC(=O)c1ncc[nH]1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C26H29FN4O2/c1-17(30-26(32)25-28-10-11-29-25)20-6-4-18(5-7-20)13-31-14-21-8-9-22(33-16-19-2-3-19)12-23(21)24(27)15-31/h4-12,17,19,24H,2-3,13-16H2,1H3,(H,28,29)(H,30,32)/t17-,24?/m0/s1
InChIKeyNJWWEIAHMHOLCD-KEJDIYNNSA-N
XLogP4.72
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide (CID 121336063) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide is C[C@H](NC(=O)c1ncc[nH]1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide?
The InChIKey is NJWWEIAHMHOLCD-KEJDIYNNSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-17(30-26(32)25-28-10-11-29-25)20-6-4-18(5-7-20)13-31-14-21-8-9-22(33-16-19-2-3-19)12-23(21)24(27)15-31/h4-12,17,19,24H,2-3,13-16H2,1H3,(H,28,29)(H,30,32)/t17-,24?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 121336063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).