7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one

C28H30N4O2 — CID 67808210

IUPAC7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3cccc(C4=CCN(CC5CC5)CC4)c3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H30N4O2/c1-19-15-31(18-29-19)25-9-8-23(14-26(25)34-2)32-17-22-4-3-5-24(27(22)28(32)33)21-10-12-30(13-11-21)16-20-6-7-20/h3-5,8-10,14-15,18,20H,6-7,11-13,16-17H2,1-2H3
InChIKeyBKADTMSPBKQIFL-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.85
Rot. Bonds6

About 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one

7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one (PubChem CID 67808210) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
PubChem CID67808210
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3cccc(C4=CCN(CC5CC5)CC4)c3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H30N4O2/c1-19-15-31(18-29-19)25-9-8-23(14-26(25)34-2)32-17-22-4-3-5-24(27(22)28(32)33)21-10-12-30(13-11-21)16-20-6-7-20/h3-5,8-10,14-15,18,20H,6-7,11-13,16-17H2,1-2H3
InChIKeyBKADTMSPBKQIFL-UHFFFAOYSA-N
XLogP4.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 161433764
6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
CID 67809329
3-[(2,5-dimethoxyphenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67808898
3-[(2-fluorophenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67701484
3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 160616712
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
N-[1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-oxopyrrolidin-3-yl]cyclohexa-2,4-diene-1-carboxamide
CID 70803503
3-methoxy-4-(4-methylimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)benzamide
CID 66790742
1-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7-tetrahydroindolizin-5-one
CID 66961089
7-bromo-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one;hydrochloride
CID 11237289
dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635430
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
CID 91507206

Frequently Asked Questions

What is the IUPAC name of 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one (CID 67808210) is 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one is COc1cc(N2Cc3cccc(C4=CCN(CC5CC5)CC4)c3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is BKADTMSPBKQIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-19-15-31(18-29-19)25-9-8-23(14-26(25)34-2)32-17-22-4-3-5-24(27(22)28(32)33)21-10-12-30(13-11-21)16-20-6-7-20/h3-5,8-10,14-15,18,20H,6-7,11-13,16-17H2,1-2H3.
What are the key properties of 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 454.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 67808210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).