2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid

C20H32N4O5 — CID 89482414

IUPAC2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)COCCOCCNC(=O)O)c1
InChIInChI=1S/C20H32N4O5/c1-24-8-3-5-18(24)17-12-16(13-21-14-17)4-2-6-22-19(25)15-29-11-10-28-9-7-23-20(26)27/h12-14,18,23H,2-11,15H2,1H3,(H,22,25)(H,26,27)/t18-/m0/s1
InChIKeyQZQVLGHMZNGXMR-SFHVURJKSA-N
MW408.50 g/mol
LogP1.20
Rot. Bonds13

About 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid (PubChem CID 89482414) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid
PubChem CID89482414
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid
SMILESCN1CCC[C@H]1c1cncc(CCCNC(=O)COCCOCCNC(=O)O)c1
InChIInChI=1S/C20H32N4O5/c1-24-8-3-5-18(24)17-12-16(13-21-14-17)4-2-6-22-19(25)15-29-11-10-28-9-7-23-20(26)27/h12-14,18,23H,2-11,15H2,1H3,(H,22,25)(H,26,27)/t18-/m0/s1
InChIKeyQZQVLGHMZNGXMR-SFHVURJKSA-N
XLogP1.20
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid (CID 89482414) is 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid is CN1CCC[C@H]1c1cncc(CCCNC(=O)COCCOCCNC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is QZQVLGHMZNGXMR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-24-8-3-5-18(24)17-12-16(13-21-14-17)4-2-6-22-19(25)15-29-11-10-28-9-7-23-20(26)27/h12-14,18,23H,2-11,15H2,1H3,(H,22,25)(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 408.50 g/mol, XLogP of 1.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-2-oxoethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 89482414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).