3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H22N4O3 — CID 170320565

IUPAC3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OCC#Cc1cccc2[nH]cnc12)N1CCC2(CC1)CNCCO2
InChIInChI=1S/C19H22N4O3/c24-18(23-9-6-19(7-10-23)13-20-8-12-26-19)25-11-2-4-15-3-1-5-16-17(15)22-14-21-16/h1,3,5,14,20H,6-13H2,(H,21,22)
InChIKeyORVUBKRBBGDQDM-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.51
Rot. Bonds1

About 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 170320565) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID170320565
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OCC#Cc1cccc2[nH]cnc12)N1CCC2(CC1)CNCCO2
InChIInChI=1S/C19H22N4O3/c24-18(23-9-6-19(7-10-23)13-20-8-12-26-19)25-11-2-4-15-3-1-5-16-17(15)22-14-21-16/h1,3,5,14,20H,6-13H2,(H,21,22)
InChIKeyORVUBKRBBGDQDM-UHFFFAOYSA-N
XLogP1.51
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 163569785
1-oxa-4,9-diazaspiro[5.5]undecan-9-yl(phenyl)methanone;hydrochloride
CID 155832204
benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane
CID 157316981
4-(4-bromobut-1-ynyl)-1H-benzimidazole
CID 170466223
(4-methylphenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 97449214
(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 126440790
2,2-dimethylpentane;1-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 145241983
2-(2-fluorophenoxy)-1-(6-oxa-2,9-diazaspiro[4.5]decan-2-yl)butan-1-one
CID 154846394
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
[2-(4-fluorophenyl)triazol-4-yl]-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 167800534
(2,3-dimethyl-1H-indol-5-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 136562206
9-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)nonan-1-ol
CID 141353204

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 170320565) is 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OCC#Cc1cccc2[nH]cnc12)N1CCC2(CC1)CNCCO2.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is ORVUBKRBBGDQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-18(23-9-6-19(7-10-23)13-20-8-12-26-19)25-11-2-4-15-3-1-5-16-17(15)22-14-21-16/h1,3,5,14,20H,6-13H2,(H,21,22).
What are the key properties of 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)prop-2-ynyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 170320565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).