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

C19H25N5O2 — CID 97385652

IUPAC9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccnc1CN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2
InChIInChI=1S/C19H25N5O2/c1-22-10-7-21-17(22)13-23-8-4-19(5-9-23)15-24(18(25)14-26-19)12-16-3-2-6-20-11-16/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3
InChIKeyHRSJZEJODNXMJB-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.21
Rot. Bonds4

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

9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97385652) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97385652
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1ccnc1CN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2
InChIInChI=1S/C19H25N5O2/c1-22-10-7-21-17(22)13-23-8-4-19(5-9-23)15-24(18(25)14-26-19)12-16-3-2-6-20-11-16/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3
InChIKeyHRSJZEJODNXMJB-UHFFFAOYSA-N
XLogP1.21
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97385652) is 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1ccnc1CN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2.
What is the InChIKey of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HRSJZEJODNXMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-22-10-7-21-17(22)13-23-8-4-19(5-9-23)15-24(18(25)14-26-19)12-16-3-2-6-20-11-16/h2-3,6-7,10-11H,4-5,8-9,12-15H2,1H3.
What are the key properties of 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 355.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97385652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).