2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

C27H40N4O4 — CID 11598243

IUPAC2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCN1CCCC1CCNC(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c(CO)n2)c1
InChIInChI=1S/C27H40N4O4/c1-27(2,29-17-25(34)22-9-10-24(33)23(18-32)30-22)16-20-7-4-6-19(14-20)15-26(35)28-12-11-21-8-5-13-31(21)3/h4,6-7,9-10,14,21,25,29,32-34H,5,8,11-13,15-18H2,1-3H3,(H,28,35)
InChIKeyAVAUJCZNDWEUBC-UHFFFAOYSA-N
MW484.64 g/mol
LogP2.07
Rot. Bonds12

About 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (PubChem CID 11598243) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
PubChem CID11598243
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCN1CCCC1CCNC(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c(CO)n2)c1
InChIInChI=1S/C27H40N4O4/c1-27(2,29-17-25(34)22-9-10-24(33)23(18-32)30-22)16-20-7-4-6-19(14-20)15-26(35)28-12-11-21-8-5-13-31(21)3/h4,6-7,9-10,14,21,25,29,32-34H,5,8,11-13,15-18H2,1-3H3,(H,28,35)
InChIKeyAVAUJCZNDWEUBC-UHFFFAOYSA-N
XLogP2.07
TPSA117.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The IUPAC name of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (CID 11598243) is 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is CN1CCCC1CCNC(=O)Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c(CO)n2)c1.
What is the InChIKey of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The InChIKey is AVAUJCZNDWEUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-27(2,29-17-25(34)22-9-10-24(33)23(18-32)30-22)16-20-7-4-6-19(14-20)15-26(35)28-12-11-21-8-5-13-31(21)3/h4,6-7,9-10,14,21,25,29,32-34H,5,8,11-13,15-18H2,1-3H3,(H,28,35).
What are the key properties of 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide has a molecular weight of 484.64 g/mol, XLogP of 2.07, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-hydroxy-2-[5-hydroxy-6-(hydroxymethyl)-2-pyridinyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 11598243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).