(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

C19H30Cl2N2O — CID 154900798

IUPAC(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCl.Cl.c1cc(OC2CCCC2)ccc1CN1C[C@H]2CC[C@@H](C1)NC2
InChIInChI=1S/C19H28N2O.2ClH/c1-2-4-18(3-1)22-19-9-6-15(7-10-19)12-21-13-16-5-8-17(14-21)20-11-16;;/h6-7,9-10,16-18,20H,1-5,8,11-14H2;2*1H/t16-,17-;;/m0../s1
InChIKeyFOWKSEULRSAOTR-SZKOKKDDSA-N
MW373.37 g/mol
LogP4.04
Rot. Bonds4

About (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (PubChem CID 154900798) has the molecular formula C19H30Cl2N2O and a molecular weight of 373.37 g/mol. Its IUPAC name is (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.

Molecular Properties

Compound Name(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
PubChem CID154900798
Molecular FormulaC19H30Cl2N2O
Molecular Weight373.37 g/mol
Exact Mass372.17
IUPAC Name(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCl.Cl.c1cc(OC2CCCC2)ccc1CN1C[C@H]2CC[C@@H](C1)NC2
InChIInChI=1S/C19H28N2O.2ClH/c1-2-4-18(3-1)22-19-9-6-15(7-10-19)12-21-13-16-5-8-17(14-21)20-11-16;;/h6-7,9-10,16-18,20H,1-5,8,11-14H2;2*1H/t16-,17-;;/m0../s1
InChIKeyFOWKSEULRSAOTR-SZKOKKDDSA-N
XLogP4.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74237391
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 56854894
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]morpholine
CID 92641147
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134706501
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 31015761
1-[[4-(thian-3-yloxy)phenyl]methyl]piperazine
CID 117472448
7-benzyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 105491534
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
7-benzyl-3λ6-thia-7,9-diazabicyclo[3.3.2]decane 3,3-dioxide
CID 86812418
(3R)-1-benzyl-3-(4-tert-butylphenoxy)piperidine
CID 59734571
3-[(4-cyclohexyloxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 25173617

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The IUPAC name of (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (CID 154900798) is (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.
What is the SMILES notation for (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The canonical SMILES for (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is Cl.Cl.c1cc(OC2CCCC2)ccc1CN1C[C@H]2CC[C@@H](C1)NC2.
What is the InChIKey of (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The InChIKey is FOWKSEULRSAOTR-SZKOKKDDSA-N. The full InChI is InChI=1S/C19H28N2O.2ClH/c1-2-4-18(3-1)22-19-9-6-15(7-10-19)12-21-13-16-5-8-17(14-21)20-11-16;;/h6-7,9-10,16-18,20H,1-5,8,11-14H2;2*1H/t16-,17-;;/m0../s1.
What are the key properties of (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
(1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride has a molecular weight of 373.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(4-cyclopentyloxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is sourced from PubChem (CID 154900798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).