[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone

C23H28ClN3O2 — CID 118562225

IUPAC[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3ncccc3Cl)CC2)O1
InChIInChI=1S/C23H28ClN3O2/c1-18-16-27(22(28)19-6-3-2-4-7-19)17-23(29-18)10-14-26(15-11-23)13-9-21-20(24)8-5-12-25-21/h2-8,12,18H,9-11,13-17H2,1H3
InChIKeyLFSPUWCCGYDSEE-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.67
Rot. Bonds4

About [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone

[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone (PubChem CID 118562225) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
PubChem CID118562225
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3ncccc3Cl)CC2)O1
InChIInChI=1S/C23H28ClN3O2/c1-18-16-27(22(28)19-6-3-2-4-7-19)17-23(29-18)10-14-26(15-11-23)13-9-21-20(24)8-5-12-25-21/h2-8,12,18H,9-11,13-17H2,1H3
InChIKeyLFSPUWCCGYDSEE-UHFFFAOYSA-N
XLogP3.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
The IUPAC name of [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone (CID 118562225) is [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone.
What is the SMILES notation for [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
The canonical SMILES for [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CC2(CCN(CCc3ncccc3Cl)CC2)O1.
What is the InChIKey of [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
The InChIKey is LFSPUWCCGYDSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-18-16-27(22(28)19-6-3-2-4-7-19)17-23(29-18)10-14-26(15-11-23)13-9-21-20(24)8-5-12-25-21/h2-8,12,18H,9-11,13-17H2,1H3.
What are the key properties of [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone?
[9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone has a molecular weight of 413.95 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(3-chloro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-phenylmethanone is sourced from PubChem (CID 118562225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).