1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone

C27H38N4O4 — CID 147781804

IUPAC1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(Cc2nccc(OCC3CCN(C(C)=O)CC3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C27H38N4O4/c1-21(32)31-15-9-22(10-16-31)20-35-27-8-11-28-26(29-27)19-23-6-7-24(33-2)25(18-23)34-17-5-14-30-12-3-4-13-30/h6-8,11,18,22H,3-5,9-10,12-17,19-20H2,1-2H3
InChIKeyHHXYAUBBCYMVNP-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.58
Rot. Bonds11

About 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone

1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 147781804) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID147781804
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(Cc2nccc(OCC3CCN(C(C)=O)CC3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C27H38N4O4/c1-21(32)31-15-9-22(10-16-31)20-35-27-8-11-28-26(29-27)19-23-6-7-24(33-2)25(18-23)34-17-5-14-30-12-3-4-13-30/h6-8,11,18,22H,3-5,9-10,12-17,19-20H2,1-2H3
InChIKeyHHXYAUBBCYMVNP-UHFFFAOYSA-N
XLogP3.58
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate
CID 157449443
2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidine
CID 162190170
1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol
CID 158404635
2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
CID 161077030
3-ethyl-5-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyridazine
CID 158445104
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
2-[[3-(3-chloropropoxy)-4-methoxyphenyl]methyl]-4-ethylpyrimidine;1-[3-[5-[(4-ethylpyrimidin-2-yl)methyl]-2-methoxyphenoxy]propyl]pyrrolidin-3-ol;pyrrolidin-3-ol
CID 158404633
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-2-yl]ethyl]piperidine-1-carboxylate;4-chloro-2-methylsulfanylpyrimidine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfanylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-methylsulfonylpyrimidine;4-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-2-(2-piperidin-4-ylethyl)pyrimidine
CID 157449439
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 20987572
2-[[2-methoxy-3-(3-pyrrolidin-1-ylpropoxy)acridin-9-yl]amino]acetic acid
CID 130345731
1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628515

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone (CID 147781804) is 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone is COc1ccc(Cc2nccc(OCC3CCN(C(C)=O)CC3)n2)cc1OCCCN1CCCC1.
What is the InChIKey of 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is HHXYAUBBCYMVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-21(32)31-15-9-22(10-16-31)20-35-27-8-11-28-26(29-27)19-23-6-7-24(33-2)25(18-23)34-17-5-14-30-12-3-4-13-30/h6-8,11,18,22H,3-5,9-10,12-17,19-20H2,1-2H3.
What are the key properties of 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?
1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 482.63 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 147781804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).