1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide

C29H39N5O3 — CID 166633443

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCCCn3cncc3C)CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C29H39N5O3/c1-22-20-31-21-34(22)16-7-14-33-28(35)29(12-4-5-13-29)24-9-10-25(26(19-24)36-2)37-17-6-3-8-23-11-15-32-27(30)18-23/h9-11,15,18-21H,3-8,12-14,16-17H2,1-2H3,(H2,30,32)(H,33,35)
InChIKeyXLLHLQJDPCZKPI-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.60
Rot. Bonds13

About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 166633443) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide
PubChem CID166633443
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCCCn3cncc3C)CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C29H39N5O3/c1-22-20-31-21-34(22)16-7-14-33-28(35)29(12-4-5-13-29)24-9-10-25(26(19-24)36-2)37-17-6-3-8-23-11-15-32-27(30)18-23/h9-11,15,18-21H,3-8,12-14,16-17H2,1-2H3,(H2,30,32)(H,33,35)
InChIKeyXLLHLQJDPCZKPI-UHFFFAOYSA-N
XLogP4.60
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide (CID 166633443) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide is COc1cc(C2(C(=O)NCCCn3cncc3C)CCCC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is XLLHLQJDPCZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-22-20-31-21-34(22)16-7-14-33-28(35)29(12-4-5-13-29)24-9-10-25(26(19-24)36-2)37-17-6-3-8-23-11-15-32-27(30)18-23/h9-11,15,18-21H,3-8,12-14,16-17H2,1-2H3,(H2,30,32)(H,33,35).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 166633443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).