2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile

C26H30N6O — CID 123454632

IUPAC2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile
SMILESN#CC1=CCCC(N2CCC3(CCCN(Cc4cccc(C5=NCC=CN5)c4)C3=O)CC2)=N1
InChIInChI=1S/C26H30N6O/c27-18-22-7-2-8-23(30-22)31-15-10-26(11-16-31)9-3-14-32(25(26)33)19-20-5-1-6-21(17-20)24-28-12-4-13-29-24/h1,4-7,12,17H,2-3,8-11,13-16,19H2,(H,28,29)
InChIKeyDMQAIQBLTRDSGS-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.35
Rot. Bonds3

About 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile

2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile (PubChem CID 123454632) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile
PubChem CID123454632
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile
SMILESN#CC1=CCCC(N2CCC3(CCCN(Cc4cccc(C5=NCC=CN5)c4)C3=O)CC2)=N1
InChIInChI=1S/C26H30N6O/c27-18-22-7-2-8-23(30-22)31-15-10-26(11-16-31)9-3-14-32(25(26)33)19-20-5-1-6-21(17-20)24-28-12-4-13-29-24/h1,4-7,12,17H,2-3,8-11,13-16,19H2,(H,28,29)
InChIKeyDMQAIQBLTRDSGS-UHFFFAOYSA-N
XLogP3.35
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile?
The IUPAC name of 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile (CID 123454632) is 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile.
What is the SMILES notation for 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile?
The canonical SMILES for 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile is N#CC1=CCCC(N2CCC3(CCCN(Cc4cccc(C5=NCC=CN5)c4)C3=O)CC2)=N1.
What is the InChIKey of 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile?
The InChIKey is DMQAIQBLTRDSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c27-18-22-7-2-8-23(30-22)31-15-10-26(11-16-31)9-3-14-32(25(26)33)19-20-5-1-6-21(17-20)24-28-12-4-13-29-24/h1,4-7,12,17H,2-3,8-11,13-16,19H2,(H,28,29).
What are the key properties of 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile?
2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(1,4-dihydropyrimidin-2-yl)phenyl]methyl]-1-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-3,4-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 123454632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).