1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride

C20H31Cl2N3O2 — CID 171325750

IUPAC1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccc(CC2CCNC2)c1)N1CCOC2(CCNCC2)C1
InChIInChI=1S/C20H29N3O2.2ClH/c24-19(23-10-11-25-20(15-23)5-8-21-9-6-20)18-3-1-2-16(13-18)12-17-4-7-22-14-17;;/h1-3,13,17,21-22H,4-12,14-15H2;2*1H
InChIKeyZVWDBXMWOKKCQD-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.28
Rot. Bonds3

About 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride

1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 171325750) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID171325750
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC Name1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cccc(CC2CCNC2)c1)N1CCOC2(CCNCC2)C1
InChIInChI=1S/C20H29N3O2.2ClH/c24-19(23-10-11-25-20(15-23)5-8-21-9-6-20)18-3-1-2-16(13-18)12-17-4-7-22-14-17;;/h1-3,13,17,21-22H,4-12,14-15H2;2*1H
InChIKeyZVWDBXMWOKKCQD-UHFFFAOYSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(pyrrolidin-3-ylmethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 171708776
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride
CID 171710977
(2,2-diethylmorpholin-4-yl)-[4-[[(3S)-piperidin-3-yl]methyl]phenyl]methanone
CID 95722792
(2-chlorophenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 97449217
1-cyclopentyl-4-[3-(piperidin-4-ylmethyl)benzoyl]piperazin-2-one
CID 56893991
morpholin-4-yl-[4-(piperidin-4-ylmethyl)phenyl]methanone;hydrochloride
CID 18539099
(3-methoxyphenyl)-[9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 118562293
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166613267
[4-(1-oxa-9-azaspiro[5.5]undecan-4-yl)piperazin-1-yl]-phenylmethanone
CID 146040357
dimethyl (1S,5R)-3-[4-(pyrrolidin-3-ylmethyl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylate;hydrochloride
CID 171711060
N-(2-methylbenzotriazol-5-yl)-3-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171709502
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride (CID 171325750) is 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1cccc(CC2CCNC2)c1)N1CCOC2(CCNCC2)C1.
What is the InChIKey of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is ZVWDBXMWOKKCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2ClH/c24-19(23-10-11-25-20(15-23)5-8-21-9-6-20)18-3-1-2-16(13-18)12-17-4-7-22-14-17;;/h1-3,13,17,21-22H,4-12,14-15H2;2*1H.
What are the key properties of 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 416.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4,9-diazaspiro[5.5]undecan-4-yl-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 171325750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).