5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C29H34N4 — CID 166093207

IUPAC5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCCC5CCCC)cc4)cnc3N)ccc21
InChIInChI=1S/C29H34N4/c1-3-4-6-25-7-5-16-33(25)26-11-8-21(9-12-26)24-18-28(29(30)32-19-24)22-10-13-27-20(2)31-15-14-23(27)17-22/h8-13,17-19,25,31H,2-7,14-16H2,1H3,(H2,30,32)
InChIKeyQCHKRMLLRCWCHT-UHFFFAOYSA-N
MW438.62 g/mol
LogP6.27
Rot. Bonds6

About 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093207) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
PubChem CID166093207
Molecular FormulaC29H34N4
Molecular Weight438.62 g/mol
Exact Mass438.28
IUPAC Name5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
SMILESC=C1NCCc2cc(-c3cc(-c4ccc(N5CCCC5CCCC)cc4)cnc3N)ccc21
InChIInChI=1S/C29H34N4/c1-3-4-6-25-7-5-16-33(25)26-11-8-21(9-12-26)24-18-28(29(30)32-19-24)22-10-13-27-20(2)31-15-14-23(27)17-22/h8-13,17-19,25,31H,2-7,14-16H2,1H3,(H2,30,32)
InChIKeyQCHKRMLLRCWCHT-UHFFFAOYSA-N
XLogP6.27
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
CID 166093228
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
6-[2-amino-5-[4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199
N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 166093247
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093188
4-(2-butylazepan-1-yl)aniline
CID 23103802
6-[2-amino-5-[6-[(2S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167197011
3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine
CID 166092895
6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-amine
CID 166092555
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093133

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The IUPAC name of 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093207) is 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.
What is the SMILES notation for 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The canonical SMILES for 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCCC5CCCC)cc4)cnc3N)ccc21.
What is the InChIKey of 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
The InChIKey is QCHKRMLLRCWCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4/c1-3-4-6-25-7-5-16-33(25)26-11-8-21(9-12-26)24-18-28(29(30)32-19-24)22-10-13-27-20(2)31-15-14-23(27)17-22/h8-13,17-19,25,31H,2-7,14-16H2,1H3,(H2,30,32).
What are the key properties of 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?
5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 438.62 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-butylpyrrolidin-1-yl)phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).