2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride

C18H22Cl2N2 — CID 146675580

IUPAC2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
SMILESCl.Cl.c1ccc(CN2CCC3Nc4ccccc4C3C2)cc1
InChIInChI=1S/C18H20N2.2ClH/c1-2-6-14(7-3-1)12-20-11-10-18-16(13-20)15-8-4-5-9-17(15)19-18;;/h1-9,16,18-19H,10-13H2;2*1H
InChIKeyPDJNVDNHUDYCCZ-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.31
Rot. Bonds2

About 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride

2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride (PubChem CID 146675580) has the molecular formula C18H22Cl2N2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride.

Molecular Properties

Compound Name2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
PubChem CID146675580
Molecular FormulaC18H22Cl2N2
Molecular Weight337.29 g/mol
Exact Mass336.12
IUPAC Name2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
SMILESCl.Cl.c1ccc(CN2CCC3Nc4ccccc4C3C2)cc1
InChIInChI=1S/C18H20N2.2ClH/c1-2-6-14(7-3-1)12-20-11-10-18-16(13-20)15-8-4-5-9-17(15)19-18;;/h1-9,16,18-19H,10-13H2;2*1H
InChIKeyPDJNVDNHUDYCCZ-UHFFFAOYSA-N
XLogP4.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 90669760
(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 124803001
(4aR,5R,9bS)-2-benzyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridin-5-ol
CID 844320
5-benzyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-amine;hydrochloride
CID 76845457
CID 58171508
CID 58171508
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 83851213
(4aR,10bS)-3-benzyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 15751777
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
O-(1-benzylpyrrolidin-3-yl)hydroxylamine;hydrochloride
CID 142714057
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;dihydrochloride
CID 163338239

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride?
The IUPAC name of 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride (CID 146675580) is 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride.
What is the SMILES notation for 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride?
The canonical SMILES for 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride is Cl.Cl.c1ccc(CN2CCC3Nc4ccccc4C3C2)cc1.
What is the InChIKey of 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride?
The InChIKey is PDJNVDNHUDYCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.2ClH/c1-2-6-14(7-3-1)12-20-11-10-18-16(13-20)15-8-4-5-9-17(15)19-18;;/h1-9,16,18-19H,10-13H2;2*1H.
What are the key properties of 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride?
2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride has a molecular weight of 337.29 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole;dihydrochloride is sourced from PubChem (CID 146675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).