2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile

C22H32N4O — CID 135374728

IUPAC2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile
SMILESCC(C)CN1CC2(CCN(CCc3ncccc3C#N)CC2)OC2(CC2)C1
InChIInChI=1S/C22H32N4O/c1-18(2)15-26-16-21(6-7-21)27-22(17-26)8-12-25(13-9-22)11-5-20-19(14-23)4-3-10-24-20/h3-4,10,18H,5-9,11-13,15-17H2,1-2H3
InChIKeyLUTNMZGPCMLKKZ-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile

2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 135374728) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile
PubChem CID135374728
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile
SMILESCC(C)CN1CC2(CCN(CCc3ncccc3C#N)CC2)OC2(CC2)C1
InChIInChI=1S/C22H32N4O/c1-18(2)15-26-16-21(6-7-21)27-22(17-26)8-12-25(13-9-22)11-5-20-19(14-23)4-3-10-24-20/h3-4,10,18H,5-9,11-13,15-17H2,1-2H3
InChIKeyLUTNMZGPCMLKKZ-UHFFFAOYSA-N
XLogP2.85
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135238474
CID 135238474
CID 135332712
CID 135332712
CID 135374672
CID 135374672
CID 135374676
CID 135374676
CID 135374706
CID 135374706
CID 135374711
CID 135374711
CID 135374718
CID 135374718
CID 135374724
CID 135374724
CID 135374729
CID 135374729
CID 135374763
CID 135374763
CID 135374776
CID 135374776
CID 135374777
CID 135374777

Frequently Asked Questions

What is the IUPAC name of 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile (CID 135374728) is 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile is CC(C)CN1CC2(CCN(CCc3ncccc3C#N)CC2)OC2(CC2)C1.
What is the InChIKey of 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is LUTNMZGPCMLKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-18(2)15-26-16-21(6-7-21)27-22(17-26)8-12-25(13-9-22)11-5-20-19(14-23)4-3-10-24-20/h3-4,10,18H,5-9,11-13,15-17H2,1-2H3.
What are the key properties of 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile?
2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 368.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[12-(2-methylpropyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135374728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).