(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

C19H25N3 — CID 110136397

IUPAC(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESc1ccc2c(CN3CC[C@@H]4NCCCCC[C@H]43)ccnc2c1
InChIInChI=1S/C19H25N3/c1-2-8-19-18(20-11-5-1)10-13-22(19)14-15-9-12-21-17-7-4-3-6-16(15)17/h3-4,6-7,9,12,18-20H,1-2,5,8,10-11,13-14H2/t18-,19+/m0/s1
InChIKeyUGEPAGORHOYCLF-RBUKOAKNSA-N
MW295.43 g/mol
LogP3.34
Rot. Bonds2

About (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (PubChem CID 110136397) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.

Molecular Properties

Compound Name(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
PubChem CID110136397
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESc1ccc2c(CN3CC[C@@H]4NCCCCC[C@H]43)ccnc2c1
InChIInChI=1S/C19H25N3/c1-2-8-19-18(20-11-5-1)10-13-22(19)14-15-9-12-21-17-7-4-3-6-16(15)17/h3-4,6-7,9,12,18-20H,1-2,5,8,10-11,13-14H2/t18-,19+/m0/s1
InChIKeyUGEPAGORHOYCLF-RBUKOAKNSA-N
XLogP3.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine with MolForge

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Related Compounds

4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
CID 116638308
4-[(3-methyl-1,4-diazepan-1-yl)methyl]quinoline
CID 79240395
[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79240208
[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79241362
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
4-(azepan-2-yl)quinoline
CID 81147055
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
CID 46952906
methyl (2R)-1-(quinolin-4-ylmethyl)piperidine-2-carboxylate
CID 115537863
[4-methyl-1-(quinolin-4-ylmethyl)piperidin-2-yl]methanamine
CID 103440529
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
1-[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546140

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The IUPAC name of (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (CID 110136397) is (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.
What is the SMILES notation for (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The canonical SMILES for (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is c1ccc2c(CN3CC[C@@H]4NCCCCC[C@H]43)ccnc2c1.
What is the InChIKey of (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The InChIKey is UGEPAGORHOYCLF-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H25N3/c1-2-8-19-18(20-11-5-1)10-13-22(19)14-15-9-12-21-17-7-4-3-6-16(15)17/h3-4,6-7,9,12,18-20H,1-2,5,8,10-11,13-14H2/t18-,19+/m0/s1.
What are the key properties of (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine has a molecular weight of 295.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is sourced from PubChem (CID 110136397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).