3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile

C38H48ClN7O — CID 163378303

IUPAC3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(C5CC6(CCNCC6)C5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C38H48ClN7O/c1-37(2,30-21-28(26-40)22-31(39)23-30)29-3-5-35(6-4-29)47-27-32-7-12-42-36(43-32)46-19-17-45(18-20-46)33-8-15-44(16-9-33)34-24-38(25-34)10-13-41-14-11-38/h3-7,12,21-23,33-34,41H,8-11,13-20,24-25,27H2,1-2H3
InChIKeyXNHYFQGUAMAFIV-UHFFFAOYSA-N
MW654.30 g/mol
LogP6.03
Rot. Bonds8

About 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile

3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile (PubChem CID 163378303) has the molecular formula C38H48ClN7O and a molecular weight of 654.30 g/mol. Its IUPAC name is 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile
PubChem CID163378303
Molecular FormulaC38H48ClN7O
Molecular Weight654.30 g/mol
Exact Mass653.36
IUPAC Name3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(C5CC6(CCNCC6)C5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C38H48ClN7O/c1-37(2,30-21-28(26-40)22-31(39)23-30)29-3-5-35(6-4-29)47-27-32-7-12-42-36(43-32)46-19-17-45(18-20-46)33-8-15-44(16-9-33)34-24-38(25-34)10-13-41-14-11-38/h3-7,12,21-23,33-34,41H,8-11,13-20,24-25,27H2,1-2H3
InChIKeyXNHYFQGUAMAFIV-UHFFFAOYSA-N
XLogP6.03
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.30
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile?
The IUPAC name of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile (CID 163378303) is 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(C5CC6(CCNCC6)C5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile?
The InChIKey is XNHYFQGUAMAFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN7O/c1-37(2,30-21-28(26-40)22-31(39)23-30)29-3-5-35(6-4-29)47-27-32-7-12-42-36(43-32)46-19-17-45(18-20-46)33-8-15-44(16-9-33)34-24-38(25-34)10-13-41-14-11-38/h3-7,12,21-23,33-34,41H,8-11,13-20,24-25,27H2,1-2H3.
What are the key properties of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile?
3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile has a molecular weight of 654.30 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 163378303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).