(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

C23H34N4O — CID 110136385

IUPAC(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESCC(C)Oc1ccc(CN2CC[C@@H]3NCCCCC[C@H]32)cc1Cn1cccn1
InChIInChI=1S/C23H34N4O/c1-18(2)28-23-9-8-19(15-20(23)17-27-13-6-12-25-27)16-26-14-10-21-22(26)7-4-3-5-11-24-21/h6,8-9,12-13,15,18,21-22,24H,3-5,7,10-11,14,16-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyPMSPPWSMVCWJKW-FCHUYYIVSA-N
MW382.55 g/mol
LogP3.83
Rot. Bonds6

About (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine

(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (PubChem CID 110136385) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.

Molecular Properties

Compound Name(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
PubChem CID110136385
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
SMILESCC(C)Oc1ccc(CN2CC[C@@H]3NCCCCC[C@H]32)cc1Cn1cccn1
InChIInChI=1S/C23H34N4O/c1-18(2)28-23-9-8-19(15-20(23)17-27-13-6-12-25-27)16-26-14-10-21-22(26)7-4-3-5-11-24-21/h6,8-9,12-13,15,18,21-22,24H,3-5,7,10-11,14,16-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyPMSPPWSMVCWJKW-FCHUYYIVSA-N
XLogP3.83
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(3,4-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
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(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 110136397
8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066277
6-chloro-12-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110066530
1-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256920
1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 77083125
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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The IUPAC name of (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine (CID 110136385) is (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine.
What is the SMILES notation for (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The canonical SMILES for (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is CC(C)Oc1ccc(CN2CC[C@@H]3NCCCCC[C@H]32)cc1Cn1cccn1.
What is the InChIKey of (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
The InChIKey is PMSPPWSMVCWJKW-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H34N4O/c1-18(2)28-23-9-8-19(15-20(23)17-27-13-6-12-25-27)16-26-14-10-21-22(26)7-4-3-5-11-24-21/h6,8-9,12-13,15,18,21-22,24H,3-5,7,10-11,14,16-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine?
(3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine has a molecular weight of 382.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-1-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine is sourced from PubChem (CID 110136385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).