2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol

C36H45FN4O3 — CID 90747758

IUPAC2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
SMILESCCN1CCN(c2cccc3c(O)n([C@H](CCCN(Cc4ccc(F)cc4)C4CC4)c4ccc(OC)c(OC)c4)cc23)CC1
InChIInChI=1S/C36H45FN4O3/c1-4-38-19-21-39(22-20-38)33-8-5-7-30-31(33)25-41(36(30)42)32(27-12-17-34(43-2)35(23-27)44-3)9-6-18-40(29-15-16-29)24-26-10-13-28(37)14-11-26/h5,7-8,10-14,17,23,25,29,32,42H,4,6,9,15-16,18-22,24H2,1-3H3/t32-/m1/s1
InChIKeyLGCRQUYGHNGLLX-JGCGQSQUSA-N
MW600.78 g/mol
LogP6.68
Rot. Bonds13

About 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol

2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol (PubChem CID 90747758) has the molecular formula C36H45FN4O3 and a molecular weight of 600.78 g/mol. Its IUPAC name is 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol.

Molecular Properties

Compound Name2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
PubChem CID90747758
Molecular FormulaC36H45FN4O3
Molecular Weight600.78 g/mol
Exact Mass600.35
IUPAC Name2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
SMILESCCN1CCN(c2cccc3c(O)n([C@H](CCCN(Cc4ccc(F)cc4)C4CC4)c4ccc(OC)c(OC)c4)cc23)CC1
InChIInChI=1S/C36H45FN4O3/c1-4-38-19-21-39(22-20-38)33-8-5-7-30-31(33)25-41(36(30)42)32(27-12-17-34(43-2)35(23-27)44-3)9-6-18-40(29-15-16-29)24-26-10-13-28(37)14-11-26/h5,7-8,10-14,17,23,25,29,32,42H,4,6,9,15-16,18-22,24H2,1-3H3/t32-/m1/s1
InChIKeyLGCRQUYGHNGLLX-JGCGQSQUSA-N
XLogP6.68
TPSA53.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(4-fluorophenyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 54753271
6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
CID 56642431
2-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 72722778
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[1-(4-fluorophenyl)indol-3-yl]-N-methylbutan-1-amine
CID 118720774
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]butan-1-amine
CID 118720780
2-[4-[3-(2-fluoroethyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 127039148
2-[4-[3-(3-fluoropropyl)indol-1-yl]butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 127039149
2-[(3,4-Dimethoxyphenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]isoindole
CID 67046338
2-[(3,4-Dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole
CID 67047141
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]isoindol-1-ol
CID 90687341
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methylamino]butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol
CID 90758694
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
The IUPAC name of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol (CID 90747758) is 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol.
What is the SMILES notation for 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
The canonical SMILES for 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol is CCN1CCN(c2cccc3c(O)n([C@H](CCCN(Cc4ccc(F)cc4)C4CC4)c4ccc(OC)c(OC)c4)cc23)CC1.
What is the InChIKey of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
The InChIKey is LGCRQUYGHNGLLX-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H45FN4O3/c1-4-38-19-21-39(22-20-38)33-8-5-7-30-31(33)25-41(36(30)42)32(27-12-17-34(43-2)35(23-27)44-3)9-6-18-40(29-15-16-29)24-26-10-13-28(37)14-11-26/h5,7-8,10-14,17,23,25,29,32,42H,4,6,9,15-16,18-22,24H2,1-3H3/t32-/m1/s1.
What are the key properties of 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol?
2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol has a molecular weight of 600.78 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindol-1-ol is sourced from PubChem (CID 90747758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).