(3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol

C30H36FN3O2 — CID 164561233

IUPAC(3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@@H]3CN(CCCF)C[C@H]3O)cc2)N1C12CC(C1)C2
InChIInChI=1S/C30H36FN3O2/c1-19-13-24-23-5-2-3-6-25(23)32-28(24)29(34(19)30-14-20(15-30)16-30)21-7-9-22(10-8-21)36-27-18-33(12-4-11-31)17-26(27)35/h2-3,5-10,19-20,26-27,29,32,35H,4,11-18H2,1H3/t19-,20?,26-,27-,29-,30?/m1/s1
InChIKeyVBRJWVXYPTYYSE-LCWYLHMZSA-N
MW489.64 g/mol
LogP4.84
Rot. Bonds7

About (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol

(3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol (PubChem CID 164561233) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol
PubChem CID164561233
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name(3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@@H]3CN(CCCF)C[C@H]3O)cc2)N1C12CC(C1)C2
InChIInChI=1S/C30H36FN3O2/c1-19-13-24-23-5-2-3-6-25(23)32-28(24)29(34(19)30-14-20(15-30)16-30)21-7-9-22(10-8-21)36-27-18-33(12-4-11-31)17-26(27)35/h2-3,5-10,19-20,26-27,29,32,35H,4,11-18H2,1H3/t19-,20?,26-,27-,29-,30?/m1/s1
InChIKeyVBRJWVXYPTYYSE-LCWYLHMZSA-N
XLogP4.84
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol with MolForge

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Related Compounds

N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164775225
(3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155475417
6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 164561257
(1R,3R)-2-[(2R)-2-bicyclo[2.1.1]hexanyl]-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167141463
(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-1-[6-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167141474
N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine
CID 164561480
N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
CID 164561307
(1R,3R)-2-(2,2-difluoroethyl)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410862
(1R)-1-[3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 164561488
[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl] (2Z)-4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-methylpenta-2,4-dienimidate
CID 167072857
[(1S,3R)-1-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanesulfinic acid
CID 146442407
(1R,3R)-1-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410521

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol (CID 164561233) is (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O[C@@H]3CN(CCCF)C[C@H]3O)cc2)N1C12CC(C1)C2.
What is the InChIKey of (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol?
The InChIKey is VBRJWVXYPTYYSE-LCWYLHMZSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-19-13-24-23-5-2-3-6-25(23)32-28(24)29(34(19)30-14-20(15-30)16-30)21-7-9-22(10-8-21)36-27-18-33(12-4-11-31)17-26(27)35/h2-3,5-10,19-20,26-27,29,32,35H,4,11-18H2,1H3/t19-,20?,26-,27-,29-,30?/m1/s1.
What are the key properties of (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol?
(3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol has a molecular weight of 489.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidin-3-ol is sourced from PubChem (CID 164561233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).