3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile

C20H21ClN4O2 — CID 171772692

IUPAC3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC3(CC2)OCCO3)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c21-16-3-1-15(2-4-16)13-23-18-11-17(14-24-19(18)12-22)25-7-5-20(6-8-25)26-9-10-27-20/h1-4,11,14,23H,5-10,13H2
InChIKeyTUQBCMITUJUPRT-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.56
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile

3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile (PubChem CID 171772692) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile
PubChem CID171772692
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC3(CC2)OCCO3)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2/c21-16-3-1-15(2-4-16)13-23-18-11-17(14-24-19(18)12-22)25-7-5-20(6-8-25)26-9-10-27-20/h1-4,11,14,23H,5-10,13H2
InChIKeyTUQBCMITUJUPRT-UHFFFAOYSA-N
XLogP3.56
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile (CID 171772692) is 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile is N#Cc1ncc(N2CCC3(CC2)OCCO3)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
The InChIKey is TUQBCMITUJUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-16-3-1-15(2-4-16)13-23-18-11-17(14-24-19(18)12-22)25-7-5-20(6-8-25)26-9-10-27-20/h1-4,11,14,23H,5-10,13H2.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile?
3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile has a molecular weight of 384.87 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 171772692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).