[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone

C26H35ClN4O2 — CID 58794007

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone
SMILESCOCC(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C26H35ClN4O2/c1-33-18-24(20-2-4-23(27)5-3-20)21-9-14-31(15-10-21)26(32)22-7-12-30(13-8-22)17-19-6-11-29-25(28)16-19/h2-6,11,16,21-22,24H,7-10,12-15,17-18H2,1H3,(H2,28,29)
InChIKeyIMEKEXWGVFKVNA-UHFFFAOYSA-N
MW471.05 g/mol
LogP4.20
Rot. Bonds7

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone (PubChem CID 58794007) has the molecular formula C26H35ClN4O2 and a molecular weight of 471.05 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone
PubChem CID58794007
Molecular FormulaC26H35ClN4O2
Molecular Weight471.05 g/mol
Exact Mass470.24
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone
SMILESCOCC(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C26H35ClN4O2/c1-33-18-24(20-2-4-23(27)5-3-20)21-9-14-31(15-10-21)26(32)22-7-12-30(13-8-22)17-19-6-11-29-25(28)16-19/h2-6,11,16,21-22,24H,7-10,12-15,17-18H2,1H3,(H2,28,29)
InChIKeyIMEKEXWGVFKVNA-UHFFFAOYSA-N
XLogP4.20
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone (CID 58794007) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone is COCC(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone?
The InChIKey is IMEKEXWGVFKVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2/c1-33-18-24(20-2-4-23(27)5-3-20)21-9-14-31(15-10-21)26(32)22-7-12-30(13-8-22)17-19-6-11-29-25(28)16-19/h2-6,11,16,21-22,24H,7-10,12-15,17-18H2,1H3,(H2,28,29).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone has a molecular weight of 471.05 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[1-(4-chlorophenyl)-2-methoxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58794007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).