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

C26H30N4 — CID 164561307

IUPACN-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CNC3)cc2)N1C12CC(C1)C2
InChIInChI=1S/C26H30N4/c1-16-10-22-21-4-2-3-5-23(21)29-24(22)25(30(16)26-11-17(12-26)13-26)18-6-8-19(9-7-18)28-20-14-27-15-20/h2-9,16-17,20,25,27-29H,10-15H2,1H3/t16-,17?,25-,26?/m1/s1
InChIKeyMMGNMCKVUYYDTR-OFSIKNDOSA-N
MW398.55 g/mol
LogP4.44
Rot. Bonds4

About 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

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 (PubChem CID 164561307) has the molecular formula C26H30N4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164561307
Molecular FormulaC26H30N4
Molecular Weight398.55 g/mol
Exact Mass398.25
IUPAC NameN-[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
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CNC3)cc2)N1C12CC(C1)C2
InChIInChI=1S/C26H30N4/c1-16-10-22-21-4-2-3-5-23(21)29-24(22)25(30(16)26-11-17(12-26)13-26)18-6-8-19(9-7-18)28-20-14-27-15-20/h2-9,16-17,20,25,27-29H,10-15H2,1H3/t16-,17?,25-,26?/m1/s1
InChIKeyMMGNMCKVUYYDTR-OFSIKNDOSA-N
XLogP4.44
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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-(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]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164775225
N-[4-[(1R,3R)-2-(1-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-ynylazetidin-3-amine
CID 167141890
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
(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
5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 164561430
1-butyl-N-[4-[(1R,3R)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]azetidin-3-amine
CID 134544815
N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
CID 164561517
(3S)-N-[4-[(1R,3R)-2-(2-bicyclo[2.1.1]hexanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164561330
[3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
CID 164561431
(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CNC3)cc2)N1C12CC(C1)C2.
What is the InChIKey of 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?
The InChIKey is MMGNMCKVUYYDTR-OFSIKNDOSA-N. The full InChI is InChI=1S/C26H30N4/c1-16-10-22-21-4-2-3-5-23(21)29-24(22)25(30(16)26-11-17(12-26)13-26)18-6-8-19(9-7-18)28-20-14-27-15-20/h2-9,16-17,20,25,27-29H,10-15H2,1H3/t16-,17?,25-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164561307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).