4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile

C28H30N4O2 — CID 118614677

IUPAC4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)cc(N3CCC(N)CC3)c(=O)n2CC2CC2)cc1
InChIInChI=1S/C28H30N4O2/c1-34-24-10-8-22(9-11-24)27-25(21-6-4-19(17-29)5-7-21)16-26(31-14-12-23(30)13-15-31)28(33)32(27)18-20-2-3-20/h4-11,16,20,23H,2-3,12-15,18,30H2,1H3
InChIKeyGCPCWYIKDCPFJU-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.40
Rot. Bonds6

About 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile

4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile (PubChem CID 118614677) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile
PubChem CID118614677
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)cc(N3CCC(N)CC3)c(=O)n2CC2CC2)cc1
InChIInChI=1S/C28H30N4O2/c1-34-24-10-8-22(9-11-24)27-25(21-6-4-19(17-29)5-7-21)16-26(31-14-12-23(30)13-15-31)28(33)32(27)18-20-2-3-20/h4-11,16,20,23H,2-3,12-15,18,30H2,1H3
InChIKeyGCPCWYIKDCPFJU-UHFFFAOYSA-N
XLogP4.40
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile (CID 118614677) is 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)cc(N3CCC(N)CC3)c(=O)n2CC2CC2)cc1.
What is the InChIKey of 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile?
The InChIKey is GCPCWYIKDCPFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-34-24-10-8-22(9-11-24)27-25(21-6-4-19(17-29)5-7-21)16-26(31-14-12-23(30)13-15-31)28(33)32(27)18-20-2-3-20/h4-11,16,20,23H,2-3,12-15,18,30H2,1H3.
What are the key properties of 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile?
4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile has a molecular weight of 454.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-2-(4-methoxyphenyl)-6-oxo-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118614677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).