2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone

C27H27N5O2 — CID 118659914

IUPAC2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
SMILESCOc1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1
InChIInChI=1S/C27H27N5O2/c1-34-22-4-2-3-17(9-22)19-12-29-26(30-13-19)32-16-27(7-8-27)23-6-5-18(10-24(23)32)25(33)31-15-20-11-21(31)14-28-20/h2-6,9-10,12-13,20-21,28H,7-8,11,14-16H2,1H3
InChIKeyJGGUHQHMFMZUGV-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.52
Rot. Bonds4

About 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone

2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone (PubChem CID 118659914) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
PubChem CID118659914
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
SMILESCOc1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1
InChIInChI=1S/C27H27N5O2/c1-34-22-4-2-3-17(9-22)19-12-29-26(30-13-19)32-16-27(7-8-27)23-6-5-18(10-24(23)32)25(33)31-15-20-11-21(31)14-28-20/h2-6,9-10,12-13,20-21,28H,7-8,11,14-16H2,1H3
InChIKeyJGGUHQHMFMZUGV-UHFFFAOYSA-N
XLogP3.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
The IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone (CID 118659914) is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone.
What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone is COc1cccc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1.
What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
The InChIKey is JGGUHQHMFMZUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-34-22-4-2-3-17(9-22)19-12-29-26(30-13-19)32-16-27(7-8-27)23-6-5-18(10-24(23)32)25(33)31-15-20-11-21(31)14-28-20/h2-6,9-10,12-13,20-21,28H,7-8,11,14-16H2,1H3.
What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone?
2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-(3-methoxyphenyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone is sourced from PubChem (CID 118659914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).