methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate

C26H31N5O3 — CID 56970421

IUPACmethyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIInChI=1S/C26H31N5O3/c1-17-13-18(2)29-25(28-17)30-11-8-26(9-12-30)7-4-10-31(24(26)33)16-20-15-27-22-6-5-19(14-21(20)22)23(32)34-3/h5-6,13-15,27H,4,7-12,16H2,1-3H3
InChIKeyBOLNPUUFITZYID-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate

methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate (PubChem CID 56970421) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
PubChem CID56970421
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Namemethyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIInChI=1S/C26H31N5O3/c1-17-13-18(2)29-25(28-17)30-11-8-26(9-12-30)7-4-10-31(24(26)33)16-20-15-27-22-6-5-19(14-21(20)22)23(32)34-3/h5-6,13-15,27H,4,7-12,16H2,1-3H3
InChIKeyBOLNPUUFITZYID-UHFFFAOYSA-N
XLogP3.77
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate (CID 56970421) is methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1.
What is the InChIKey of methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate?
The InChIKey is BOLNPUUFITZYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-13-18(2)29-25(28-17)30-11-8-26(9-12-30)7-4-10-31(24(26)33)16-20-15-27-22-6-5-19(14-21(20)22)23(32)34-3/h5-6,13-15,27H,4,7-12,16H2,1-3H3.
What are the key properties of methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate?
methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 56970421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).