[1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate

C61H81N7O17 — CID 123721917

IUPAC[1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCC(OC(=O)C2CCCCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc3c(OC)cc(Cc4cnc(C)nc4N)cc3OC)c2)cc1OC
InChIInChI=1S/C61H81N7O17/c1-40-65-37-44(59(62)66-40)30-42-32-51(75-4)58(52(33-42)76-5)84-39-56(70)64-22-13-25-81-27-29-82-28-26-80-24-12-21-63-55(69)38-83-46-15-11-14-43(34-46)48(19-17-41-18-20-49(73-2)50(31-41)74-3)85-60(71)47-16-9-10-23-68(47)61(72)67-45-35-53(77-6)57(79-8)54(36-45)78-7/h11,14-15,18,20,31-37,47-48H,9-10,12-13,16-17,19,21-30,38-39H2,1-8H3,(H,63,69)(H,64,70)(H,67,72)(H2,62,65,66)
InChIKeyJSWCGFYZMNIYKC-UHFFFAOYSA-N
MW1184.35 g/mol
LogP6.84
Rot. Bonds36

About [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate

[1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate (PubChem CID 123721917) has the molecular formula C61H81N7O17 and a molecular weight of 1184.35 g/mol. Its IUPAC name is [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate
PubChem CID123721917
Molecular FormulaC61H81N7O17
Molecular Weight1184.35 g/mol
Exact Mass1183.57
IUPAC Name[1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCC(OC(=O)C2CCCCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc3c(OC)cc(Cc4cnc(C)nc4N)cc3OC)c2)cc1OC
InChIInChI=1S/C61H81N7O17/c1-40-65-37-44(59(62)66-40)30-42-32-51(75-4)58(52(33-42)76-5)84-39-56(70)64-22-13-25-81-27-29-82-28-26-80-24-12-21-63-55(69)38-83-46-15-11-14-43(34-46)48(19-17-41-18-20-49(73-2)50(31-41)74-3)85-60(71)47-16-9-10-23-68(47)61(72)67-45-35-53(77-6)57(79-8)54(36-45)78-7/h11,14-15,18,20,31-37,47-48H,9-10,12-13,16-17,19,21-30,38-39H2,1-8H3,(H,63,69)(H,64,70)(H,67,72)(H2,62,65,66)
InChIKeyJSWCGFYZMNIYKC-UHFFFAOYSA-N
XLogP6.84
TPSA279.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.35
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate?
The IUPAC name of [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate (CID 123721917) is [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate.
What is the SMILES notation for [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate?
The canonical SMILES for [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate is COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc3c(OC)cc(Cc4cnc(C)nc4N)cc3OC)c2)cc1OC.
What is the InChIKey of [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate?
The InChIKey is JSWCGFYZMNIYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H81N7O17/c1-40-65-37-44(59(62)66-40)30-42-32-51(75-4)58(52(33-42)76-5)84-39-56(70)64-22-13-25-81-27-29-82-28-26-80-24-12-21-63-55(69)38-83-46-15-11-14-43(34-46)48(19-17-41-18-20-49(73-2)50(31-41)74-3)85-60(71)47-16-9-10-23-68(47)61(72)67-45-35-53(77-6)57(79-8)54(36-45)78-7/h11,14-15,18,20,31-37,47-48H,9-10,12-13,16-17,19,21-30,38-39H2,1-8H3,(H,63,69)(H,64,70)(H,67,72)(H2,62,65,66).
What are the key properties of [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate?
[1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate has a molecular weight of 1184.35 g/mol, XLogP of 6.84, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-[3-[2-[2-[3-[[2-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylate is sourced from PubChem (CID 123721917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).