9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C20H24N4O2 — CID 97451074

IUPAC9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cccc(CN2CCC3(CC2)CN(c2cccnc2)C(=O)CO3)n1
InChIInChI=1S/C20H24N4O2/c1-16-4-2-5-17(22-16)13-23-10-7-20(8-11-23)15-24(19(25)14-26-20)18-6-3-9-21-12-18/h2-6,9,12H,7-8,10-11,13-15H2,1H3
InChIKeyKVFNFWHEGHWILS-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.18
Rot. Bonds3

About 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97451074) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97451074
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cccc(CN2CCC3(CC2)CN(c2cccnc2)C(=O)CO3)n1
InChIInChI=1S/C20H24N4O2/c1-16-4-2-5-17(22-16)13-23-10-7-20(8-11-23)15-24(19(25)14-26-20)18-6-3-9-21-12-18/h2-6,9,12H,7-8,10-11,13-15H2,1H3
InChIKeyKVFNFWHEGHWILS-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97451074) is 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1cccc(CN2CCC3(CC2)CN(c2cccnc2)C(=O)CO3)n1.
What is the InChIKey of 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KVFNFWHEGHWILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-16-4-2-5-17(22-16)13-23-10-7-20(8-11-23)15-24(19(25)14-26-20)18-6-3-9-21-12-18/h2-6,9,12H,7-8,10-11,13-15H2,1H3.
What are the key properties of 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 352.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).