9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C22H31N5O — CID 70785626

IUPAC9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)n1ccnc1CN1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1
InChIInChI=1S/C22H31N5O/c1-18(2)27-13-10-24-20(27)16-25-11-7-22(8-12-25)6-5-21(28)26(17-22)15-19-4-3-9-23-14-19/h3-4,9-10,13-14,18H,5-8,11-12,15-17H2,1-2H3
InChIKeyHWVSNTHUSDKVRN-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.26
Rot. Bonds5

About 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70785626) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70785626
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)n1ccnc1CN1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1
InChIInChI=1S/C22H31N5O/c1-18(2)27-13-10-24-20(27)16-25-11-7-22(8-12-25)6-5-21(28)26(17-22)15-19-4-3-9-23-14-19/h3-4,9-10,13-14,18H,5-8,11-12,15-17H2,1-2H3
InChIKeyHWVSNTHUSDKVRN-UHFFFAOYSA-N
XLogP3.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70785626) is 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)n1ccnc1CN1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1.
What is the InChIKey of 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HWVSNTHUSDKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-18(2)27-13-10-24-20(27)16-25-11-7-22(8-12-25)6-5-21(28)26(17-22)15-19-4-3-9-23-14-19/h3-4,9-10,13-14,18H,5-8,11-12,15-17H2,1-2H3.
What are the key properties of 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 381.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-propan-2-ylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70785626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).