12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde

C25H31N5O2 — CID 170729126

IUPAC12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde
SMILESO=Cc1ccc2c(n1)OCC1CN(CC3CCC4(CC3)CN(c3ccccn3)C4)CCN21
InChIInChI=1S/C25H31N5O2/c31-15-20-4-5-22-24(27-20)32-16-21-14-28(11-12-30(21)22)13-19-6-8-25(9-7-19)17-29(18-25)23-3-1-2-10-26-23/h1-5,10,15,19,21H,6-9,11-14,16-18H2
InChIKeyFPKNFHSANBWWKM-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.87
Rot. Bonds4

About 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde

12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde (PubChem CID 170729126) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde.

Molecular Properties

Compound Name12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde
PubChem CID170729126
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde
SMILESO=Cc1ccc2c(n1)OCC1CN(CC3CCC4(CC3)CN(c3ccccn3)C4)CCN21
InChIInChI=1S/C25H31N5O2/c31-15-20-4-5-22-24(27-20)32-16-21-14-28(11-12-30(21)22)13-19-6-8-25(9-7-19)17-29(18-25)23-3-1-2-10-26-23/h1-5,10,15,19,21H,6-9,11-14,16-18H2
InChIKeyFPKNFHSANBWWKM-UHFFFAOYSA-N
XLogP2.87
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde with MolForge

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Related Compounds

N-formyl-4-[14-oxo-5-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide
CID 174251659
(5R)-10-(cyclopropylmethyl)-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97385017
(5S)-7-(cyclopropylmethyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 97374075
1-(2,5-dihydropyrrol-1-yl)-2-(3-pyridin-2-yl-3-azaspiro[5.5]undecan-9-yl)ethanone
CID 97451315
ethane;1-[(1-methylpiperidin-4-yl)methyl]-4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazine
CID 171069831
ethane;1-methyl-4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazine
CID 171070111
3-amino-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 119902888
1-[[(1R,3R)-3-phenylcyclohexyl]methyl]-4-pyridin-2-ylpiperazine
CID 142637683
2-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 146134518
(5R)-2-[(3S)-oxolan-3-yl]-7-pyridin-2-yl-2,7-diazaspiro[4.5]decane
CID 98777895
3-(4-pyridin-2-ylpiperazin-1-yl)azetidine-1-carbaldehyde
CID 123583794
cyclohexyl-[(3S)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52507166

Frequently Asked Questions

What is the IUPAC name of 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde?
The IUPAC name of 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde (CID 170729126) is 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde.
What is the SMILES notation for 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde?
The canonical SMILES for 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde is O=Cc1ccc2c(n1)OCC1CN(CC3CCC4(CC3)CN(c3ccccn3)C4)CCN21.
What is the InChIKey of 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde?
The InChIKey is FPKNFHSANBWWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-15-20-4-5-22-24(27-20)32-16-21-14-28(11-12-30(21)22)13-19-6-8-25(9-7-19)17-29(18-25)23-3-1-2-10-26-23/h1-5,10,15,19,21H,6-9,11-14,16-18H2.
What are the key properties of 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde?
12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde has a molecular weight of 433.56 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-pyridin-2-yl-2-azaspiro[3.5]nonan-7-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carbaldehyde is sourced from PubChem (CID 170729126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).