2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C22H30N4O4 — CID 164694277

IUPAC2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1ccccc1OCCCn1ccnc1)C2
InChIInChI=1S/C22H30N4O4/c27-22(28)14-25-10-18-11-26(20(13-25)16-29-15-18)12-19-4-1-2-5-21(19)30-9-3-7-24-8-6-23-17-24/h1-2,4-6,8,17-18,20H,3,7,9-16H2,(H,27,28)/t18-,20-/m0/s1
InChIKeyNFWDIDSYQSYJNO-ICSRJNTNSA-N
MW414.51 g/mol
LogP1.57
Rot. Bonds9

About 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 164694277) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID164694277
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1ccccc1OCCCn1ccnc1)C2
InChIInChI=1S/C22H30N4O4/c27-22(28)14-25-10-18-11-26(20(13-25)16-29-15-18)12-19-4-1-2-5-21(19)30-9-3-7-24-8-6-23-17-24/h1-2,4-6,8,17-18,20H,3,7,9-16H2,(H,27,28)/t18-,20-/m0/s1
InChIKeyNFWDIDSYQSYJNO-ICSRJNTNSA-N
XLogP1.57
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
2-[(1S,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135110293
2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135117333
2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164698427
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055
(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155508518
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(oxan-4-yl)piperazine
CID 77080171
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155493668

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 164694277) is 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is O=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1ccccc1OCCCn1ccnc1)C2.
What is the InChIKey of 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is NFWDIDSYQSYJNO-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-22(28)14-25-10-18-11-26(20(13-25)16-29-15-18)12-19-4-1-2-5-21(19)30-9-3-7-24-8-6-23-17-24/h1-2,4-6,8,17-18,20H,3,7,9-16H2,(H,27,28)/t18-,20-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 414.51 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 164694277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).