9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

C25H31N5O — CID 56970625

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1
InChIInChI=1S/C25H31N5O/c1-18-15-19(2)27-24(26-18)29-13-10-25(11-14-29)9-6-12-30(23(25)31)17-20-16-28(3)22-8-5-4-7-21(20)22/h4-5,7-8,15-16H,6,9-14,17H2,1-3H3
InChIKeyPVPZCYTVIMWDJE-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.99
Rot. Bonds3

About 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 56970625) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID56970625
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1
InChIInChI=1S/C25H31N5O/c1-18-15-19(2)27-24(26-18)29-13-10-25(11-14-29)9-6-12-30(23(25)31)17-20-16-28(3)22-8-5-4-7-21(20)22/h4-5,7-8,15-16H,6,9-14,17H2,1-3H3
InChIKeyPVPZCYTVIMWDJE-UHFFFAOYSA-N
XLogP3.99
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 56970625) is 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is PVPZCYTVIMWDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-15-19(2)27-24(26-18)29-13-10-25(11-14-29)9-6-12-30(23(25)31)17-20-16-28(3)22-8-5-4-7-21(20)22/h4-5,7-8,15-16H,6,9-14,17H2,1-3H3.
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 417.56 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(1-methylindol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 56970625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).