6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile

C33H35ClFN5O2 — CID 167240691

IUPAC6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile
SMILESN#Cc1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)cc2c(F)c1-c1cc(O)cc(Cl)c1C1CC1
InChIInChI=1S/C33H35ClFN5O2/c34-27-13-23(41)12-26(29(27)19-3-4-19)30-20(15-36)11-25-24(31(30)35)14-28(42-18-33-7-1-9-40(33)10-2-8-33)38-32(25)39-16-21-5-6-22(17-39)37-21/h11-14,19,21-22,37,41H,1-10,16-18H2
InChIKeyXJOBLFBUAKCOLV-UHFFFAOYSA-N
MW588.13 g/mol
LogP6.10
Rot. Bonds6

About 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile

6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile (PubChem CID 167240691) has the molecular formula C33H35ClFN5O2 and a molecular weight of 588.13 g/mol. Its IUPAC name is 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile
PubChem CID167240691
Molecular FormulaC33H35ClFN5O2
Molecular Weight588.13 g/mol
Exact Mass587.25
IUPAC Name6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile
SMILESN#Cc1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)cc2c(F)c1-c1cc(O)cc(Cl)c1C1CC1
InChIInChI=1S/C33H35ClFN5O2/c34-27-13-23(41)12-26(29(27)19-3-4-19)30-20(15-36)11-25-24(31(30)35)14-28(42-18-33-7-1-9-40(33)10-2-8-33)38-32(25)39-16-21-5-6-22(17-39)37-21/h11-14,19,21-22,37,41H,1-10,16-18H2
InChIKeyXJOBLFBUAKCOLV-UHFFFAOYSA-N
XLogP6.10
TPSA84.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile with MolForge

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Related Compounds

6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile
CID 167240688
3-chloro-4-cyclopropyl-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]phenol
CID 170945740
2-cyclopropyl-3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-hydroxybenzonitrile
CID 170945750
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 165123765
5-chloro-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 166929162
3-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3-azabicyclo[3.2.1]octan-6-ol
CID 169126226
5-chloro-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-6-fluoronaphthalen-2-ol
CID 172693423
3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
CID 166072462
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 163322337
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylpyrrolo[3,2-c]pyridin-2-yl]-5,6-difluoronaphthalen-2-ol
CID 167241123
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-ethylphenol
CID 164521909
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 165123958

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile?
The IUPAC name of 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile (CID 167240691) is 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile.
What is the SMILES notation for 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile?
The canonical SMILES for 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile is N#Cc1cc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)cc2c(F)c1-c1cc(O)cc(Cl)c1C1CC1.
What is the InChIKey of 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile?
The InChIKey is XJOBLFBUAKCOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O2/c34-27-13-23(41)12-26(29(27)19-3-4-19)30-20(15-36)11-25-24(31(30)35)14-28(42-18-33-7-1-9-40(33)10-2-8-33)38-32(25)39-16-21-5-6-22(17-39)37-21/h11-14,19,21-22,37,41H,1-10,16-18H2.
What are the key properties of 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile?
6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile has a molecular weight of 588.13 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)isoquinoline-7-carbonitrile is sourced from PubChem (CID 167240691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).