4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide

C31H45N5O4 — CID 122177642

IUPAC4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide
SMILESC#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIInChI=1S/C31H45N5O4/c1-5-8-20-36-23-26(33-34-36)12-11-21-39-29-16-13-25(22-30(29)38-4)31(37)32-17-9-10-19-35(18-6-2)27-14-15-28(7-3)40-24-27/h3,13,15-16,22-23,27H,5-6,8-12,14,17-21,24H2,1-2,4H3,(H,32,37)/t27-/m0/s1
InChIKeyXPMUUENUQYZASR-MHZLTWQESA-N
MW551.73 g/mol
LogP4.63
Rot. Bonds18

About 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide

4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide (PubChem CID 122177642) has the molecular formula C31H45N5O4 and a molecular weight of 551.73 g/mol. Its IUPAC name is 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide
PubChem CID122177642
Molecular FormulaC31H45N5O4
Molecular Weight551.73 g/mol
Exact Mass551.35
IUPAC Name4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide
SMILESC#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1
InChIInChI=1S/C31H45N5O4/c1-5-8-20-36-23-26(33-34-36)12-11-21-39-29-16-13-25(22-30(29)38-4)31(37)32-17-9-10-19-35(18-6-2)27-14-15-28(7-3)40-24-27/h3,13,15-16,22-23,27H,5-6,8-12,14,17-21,24H2,1-2,4H3,(H,32,37)/t27-/m0/s1
InChIKeyXPMUUENUQYZASR-MHZLTWQESA-N
XLogP4.63
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide?
The IUPAC name of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide (CID 122177642) is 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide?
The canonical SMILES for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide is C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cn(CCCC)nn3)c(OC)c2)CO1.
What is the InChIKey of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide?
The InChIKey is XPMUUENUQYZASR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H45N5O4/c1-5-8-20-36-23-26(33-34-36)12-11-21-39-29-16-13-25(22-30(29)38-4)31(37)32-17-9-10-19-35(18-6-2)27-14-15-28(7-3)40-24-27/h3,13,15-16,22-23,27H,5-6,8-12,14,17-21,24H2,1-2,4H3,(H,32,37)/t27-/m0/s1.
What are the key properties of 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide?
4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide has a molecular weight of 551.73 g/mol, XLogP of 4.63, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-butyltriazol-4-yl)propoxy]-N-[4-[[(3S)-6-ethynyl-3,4-dihydro-2H-pyran-3-yl]-propylamino]butyl]-3-methoxybenzamide is sourced from PubChem (CID 122177642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).