2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one

C22H25N5O2 — CID 67979892

IUPAC2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOc1cc(C)nc(N2CCC3(CCN(Cc4c[nH]c5ccccc45)C3=O)C2)n1
InChIInChI=1S/C22H25N5O2/c1-15-11-19(29-2)25-21(24-15)27-10-8-22(14-27)7-9-26(20(22)28)13-16-12-23-18-6-4-3-5-17(16)18/h3-6,11-12,23H,7-10,13-14H2,1-2H3
InChIKeyBRSQZRSWIPCJFL-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.90
Rot. Bonds4

About 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one

2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 67979892) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID67979892
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCOc1cc(C)nc(N2CCC3(CCN(Cc4c[nH]c5ccccc45)C3=O)C2)n1
InChIInChI=1S/C22H25N5O2/c1-15-11-19(29-2)25-21(24-15)27-10-8-22(14-27)7-9-26(20(22)28)13-16-12-23-18-6-4-3-5-17(16)18/h3-6,11-12,23H,7-10,13-14H2,1-2H3
InChIKeyBRSQZRSWIPCJFL-UHFFFAOYSA-N
XLogP2.90
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one (CID 67979892) is 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one is COc1cc(C)nc(N2CCC3(CCN(Cc4c[nH]c5ccccc45)C3=O)C2)n1.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BRSQZRSWIPCJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-11-19(29-2)25-21(24-15)27-10-8-22(14-27)7-9-26(20(22)28)13-16-12-23-18-6-4-3-5-17(16)18/h3-6,11-12,23H,7-10,13-14H2,1-2H3.
What are the key properties of 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one?
2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 391.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-7-(4-methoxy-6-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 67979892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).