N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide

C23H37N5O3 — CID 86906088

IUPACN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCCCC1CN1CCOCC1
InChIInChI=1S/C23H37N5O3/c1-18-19(2)28(9-6-12-30-3)23(21(18)15-24)25-22(29)17-27-8-5-4-7-20(27)16-26-10-13-31-14-11-26/h20H,4-14,16-17H2,1-3H3,(H,25,29)
InChIKeyYYPXJIQXSJYVPK-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.14
Rot. Bonds9

About N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide

N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide (PubChem CID 86906088) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
PubChem CID86906088
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC NameN-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCCCC1CN1CCOCC1
InChIInChI=1S/C23H37N5O3/c1-18-19(2)28(9-6-12-30-3)23(21(18)15-24)25-22(29)17-27-8-5-4-7-20(27)16-26-10-13-31-14-11-26/h20H,4-14,16-17H2,1-3H3,(H,25,29)
InChIKeyYYPXJIQXSJYVPK-UHFFFAOYSA-N
XLogP2.14
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide (CID 86906088) is N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide is COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCCCC1CN1CCOCC1.
What is the InChIKey of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide?
The InChIKey is YYPXJIQXSJYVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-18-19(2)28(9-6-12-30-3)23(21(18)15-24)25-22(29)17-27-8-5-4-7-20(27)16-26-10-13-31-14-11-26/h20H,4-14,16-17H2,1-3H3,(H,25,29).
What are the key properties of N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide?
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 86906088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).