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

C28H37ClN4O2 — CID 58793940

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(C(OCC4CC4)c4ccc(Cl)cc4)CC3)CC2)ccn1
InChIInChI=1S/C28H37ClN4O2/c29-25-5-3-22(4-6-25)27(35-19-20-1-2-20)23-10-15-33(16-11-23)28(34)24-8-13-32(14-9-24)18-21-7-12-31-26(30)17-21/h3-7,12,17,20,23-24,27H,1-2,8-11,13-16,18-19H2,(H2,30,31)
InChIKeyPRTJDUXQZGUTGZ-UHFFFAOYSA-N
MW497.08 g/mol
LogP4.94
Rot. Bonds8

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

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone (PubChem CID 58793940) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
PubChem CID58793940
Molecular FormulaC28H37ClN4O2
Molecular Weight497.08 g/mol
Exact Mass496.26
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(C(OCC4CC4)c4ccc(Cl)cc4)CC3)CC2)ccn1
InChIInChI=1S/C28H37ClN4O2/c29-25-5-3-22(4-6-25)27(35-19-20-1-2-20)23-10-15-33(16-11-23)28(34)24-8-13-32(14-9-24)18-21-7-12-31-26(30)17-21/h3-7,12,17,20,23-24,27H,1-2,8-11,13-16,18-19H2,(H2,30,31)
InChIKeyPRTJDUXQZGUTGZ-UHFFFAOYSA-N
XLogP4.94
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.08
LogP ≤ 54.94
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-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone (CID 58793940) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCC(C(OCC4CC4)c4ccc(Cl)cc4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone?
The InChIKey is PRTJDUXQZGUTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2/c29-25-5-3-22(4-6-25)27(35-19-20-1-2-20)23-10-15-33(16-11-23)28(34)24-8-13-32(14-9-24)18-21-7-12-31-26(30)17-21/h3-7,12,17,20,23-24,27H,1-2,8-11,13-16,18-19H2,(H2,30,31).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone has a molecular weight of 497.08 g/mol, XLogP of 4.94, 8 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-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58793940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).