N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline

C29H30FN3O — CID 141177427

IUPACN-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline
SMILESCOc1cc2c(cc1-c1ccc(F)cc1)C(=CNc1ccc(CN3CCCCC3)cc1)CN=C2
InChIInChI=1S/C29H30FN3O/c1-34-29-15-23-17-31-18-24(27(23)16-28(29)22-7-9-25(30)10-8-22)19-32-26-11-5-21(6-12-26)20-33-13-3-2-4-14-33/h5-12,15-17,19,32H,2-4,13-14,18,20H2,1H3
InChIKeyNLLVPFVBMGMJIQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.37
Rot. Bonds6

About N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline

N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline (PubChem CID 141177427) has the molecular formula C29H30FN3O and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline
PubChem CID141177427
Molecular FormulaC29H30FN3O
Molecular Weight455.58 g/mol
Exact Mass455.24
IUPAC NameN-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline
SMILESCOc1cc2c(cc1-c1ccc(F)cc1)C(=CNc1ccc(CN3CCCCC3)cc1)CN=C2
InChIInChI=1S/C29H30FN3O/c1-34-29-15-23-17-31-18-24(27(23)16-28(29)22-7-9-25(30)10-8-22)19-32-26-11-5-21(6-12-26)20-33-13-3-2-4-14-33/h5-12,15-17,19,32H,2-4,13-14,18,20H2,1H3
InChIKeyNLLVPFVBMGMJIQ-UHFFFAOYSA-N
XLogP6.37
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11485708, Compd ID 1.003
CID 155426109
4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3-methoxy-2,5,6-trimethylphenyl]-N-(3-methylbut-2-enyl)aniline
CID 9848319
6-(2-Fluoro-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10157883
6-(2-Fluoro-4-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10272399
4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-2-fluoro-N-(3-methylbut-2-enyl)aniline
CID 23539012
4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluoro-N-(3-methylbut-2-enyl)aniline
CID 23539018
N-(2-fluoroethyl)-4-(6-methoxynaphthalen-2-yl)aniline
CID 50916910
N-(3-fluoropropyl)-4-(6-methoxynaphthalen-2-yl)aniline
CID 50916911
N-[[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
CID 58026845
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2,5-dimethylaniline
CID 58026891
N-propan-2-yl-4-[2,3,5-trifluoro-6-methoxy-4-[4-(propan-2-ylamino)phenyl]phenyl]aniline
CID 60087741
N-(2-methylpropyl)-4-[2,3,5-trifluoro-6-methoxy-4-[4-(2-methylpropylamino)phenyl]phenyl]aniline
CID 60087815

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline?
The IUPAC name of N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline (CID 141177427) is N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline is COc1cc2c(cc1-c1ccc(F)cc1)C(=CNc1ccc(CN3CCCCC3)cc1)CN=C2.
What is the InChIKey of N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline?
The InChIKey is NLLVPFVBMGMJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O/c1-34-29-15-23-17-31-18-24(27(23)16-28(29)22-7-9-25(30)10-8-22)19-32-26-11-5-21(6-12-26)20-33-13-3-2-4-14-33/h5-12,15-17,19,32H,2-4,13-14,18,20H2,1H3.
What are the key properties of N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline?
N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline has a molecular weight of 455.58 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenyl)-7-methoxy-3H-isoquinolin-4-ylidene]methyl]-4-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 141177427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).