2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride

C58H71ClIN5O3 — CID 167551853

IUPAC2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CNC3)cc2)N1C12CC(C1)C2.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(OC3CN(CCO)C3)cc2)N1C12CC(C1)C2.Cl.OCCI
InChIInChI=1S/C29H34N2O2.C27H31N3.C2H5IO.ClH/c1-19-12-26-25-5-3-2-4-22(25)13-27(26)28(31(19)29-14-20(15-29)16-29)21-6-8-23(9-7-21)33-24-17-30(18-24)10-11-32;1-17-10-24-23-5-3-2-4-20(23)11-25(24)26(30(17)27-12-18(13-27)14-27)19-6-8-21(9-7-19)29-22-15-28-16-22;3-1-2-4;/h2-9,19-20,24,28,32H,10-18H2,1H3;2-9,17-18,22,26,28-29H,10-16H2,1H3;4H,1-2H2;1H/t19-,20?,28-,29?;17-,18?,26-,27?;;/m11../s1
InChIKeyBMVKXAWYYGFKRC-ZOTQFQEXSA-N
MW1048.59 g/mol
LogP10.04
Rot. Bonds11

About 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride

2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride (PubChem CID 167551853) has the molecular formula C58H71ClIN5O3 and a molecular weight of 1048.59 g/mol. Its IUPAC name is 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride
PubChem CID167551853
Molecular FormulaC58H71ClIN5O3
Molecular Weight1048.59 g/mol
Exact Mass1047.43
IUPAC Name2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CNC3)cc2)N1C12CC(C1)C2.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(OC3CN(CCO)C3)cc2)N1C12CC(C1)C2.Cl.OCCI
InChIInChI=1S/C29H34N2O2.C27H31N3.C2H5IO.ClH/c1-19-12-26-25-5-3-2-4-22(25)13-27(26)28(31(19)29-14-20(15-29)16-29)21-6-8-23(9-7-21)33-24-17-30(18-24)10-11-32;1-17-10-24-23-5-3-2-4-20(23)11-25(24)26(30(17)27-12-18(13-27)14-27)19-6-8-21(9-7-19)29-22-15-28-16-22;3-1-2-4;/h2-9,19-20,24,28,32H,10-18H2,1H3;2-9,17-18,22,26,28-29H,10-16H2,1H3;4H,1-2H2;1H/t19-,20?,28-,29?;17-,18?,26-,27?;;/m11../s1
InChIKeyBMVKXAWYYGFKRC-ZOTQFQEXSA-N
XLogP10.04
TPSA83.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.59
LogP ≤ 510.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride with MolForge

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Related Compounds

N-(azetidin-3-yl)-5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine;2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol;2-bromoethanol
CID 164997555
2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol
CID 164997557
5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrimidin-2-amine
CID 167639312
(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 164982259
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
(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 167550848
1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
CID 147795156
3-[(1R,3S)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 167542546
1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine
CID 165006297
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,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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride?
The IUPAC name of 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride (CID 167551853) is 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride.
What is the SMILES notation for 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride?
The canonical SMILES for 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(NC3CNC3)cc2)N1C12CC(C1)C2.C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(OC3CN(CCO)C3)cc2)N1C12CC(C1)C2.Cl.OCCI.
What is the InChIKey of 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride?
The InChIKey is BMVKXAWYYGFKRC-ZOTQFQEXSA-N. The full InChI is InChI=1S/C29H34N2O2.C27H31N3.C2H5IO.ClH/c1-19-12-26-25-5-3-2-4-22(25)13-27(26)28(31(19)29-14-20(15-29)16-29)21-6-8-23(9-7-21)33-24-17-30(18-24)10-11-32;1-17-10-24-23-5-3-2-4-20(23)11-25(24)26(30(17)27-12-18(13-27)14-27)19-6-8-21(9-7-19)29-22-15-28-16-22;3-1-2-4;/h2-9,19-20,24,28,32H,10-18H2,1H3;2-9,17-18,22,26,28-29H,10-16H2,1H3;4H,1-2H2;1H/t19-,20?,28-,29?;17-,18?,26-,27?;;/m11../s1.
What are the key properties of 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride?
2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride has a molecular weight of 1048.59 g/mol, XLogP of 10.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]azetidin-1-yl]ethanol;N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]azetidin-3-amine;2-iodoethanol;hydrochloride is sourced from PubChem (CID 167551853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).