9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

C25H31N5O2 — CID 72704097

IUPAC9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCOc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIInChI=1S/C25H31N5O2/c1-17-13-18(2)28-24(27-17)29-11-8-25(9-12-29)7-4-10-30(23(25)31)16-19-15-26-22-6-5-20(32-3)14-21(19)22/h5-6,13-15,26H,4,7-12,16H2,1-3H3
InChIKeyGKTSTVGKOKZFKP-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.99
Rot. Bonds4

About 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 72704097) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID72704097
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCOc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIInChI=1S/C25H31N5O2/c1-17-13-18(2)28-24(27-17)29-11-8-25(9-12-29)7-4-10-30(23(25)31)16-19-15-26-22-6-5-20(32-3)14-21(19)22/h5-6,13-15,26H,4,7-12,16H2,1-3H3
InChIKeyGKTSTVGKOKZFKP-UHFFFAOYSA-N
XLogP3.99
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 72704097) is 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1.
What is the InChIKey of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is GKTSTVGKOKZFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17-13-18(2)28-24(27-17)29-11-8-25(9-12-29)7-4-10-30(23(25)31)16-19-15-26-22-6-5-20(32-3)14-21(19)22/h5-6,13-15,26H,4,7-12,16H2,1-3H3.
What are the key properties of 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 433.56 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methoxy-1H-indol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 72704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).