N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide

C18H27N5O2 — CID 56824019

IUPACN-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
SMILESO=C(CCNC(=O)N1CCC(N2CCCC2)C1)NCc1ccncc1
InChIInChI=1S/C18H27N5O2/c24-17(21-13-15-3-7-19-8-4-15)5-9-20-18(25)23-12-6-16(14-23)22-10-1-2-11-22/h3-4,7-8,16H,1-2,5-6,9-14H2,(H,20,25)(H,21,24)
InChIKeyQUXIXSVRNNHGKS-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.97
Rot. Bonds6

About N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide

N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide (PubChem CID 56824019) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
PubChem CID56824019
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
SMILESO=C(CCNC(=O)N1CCC(N2CCCC2)C1)NCc1ccncc1
InChIInChI=1S/C18H27N5O2/c24-17(21-13-15-3-7-19-8-4-15)5-9-20-18(25)23-12-6-16(14-23)22-10-1-2-11-22/h3-4,7-8,16H,1-2,5-6,9-14H2,(H,20,25)(H,21,24)
InChIKeyQUXIXSVRNNHGKS-UHFFFAOYSA-N
XLogP0.97
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide (CID 56824019) is N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide is O=C(CCNC(=O)N1CCC(N2CCCC2)C1)NCc1ccncc1.
What is the InChIKey of N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
The InChIKey is QUXIXSVRNNHGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-17(21-13-15-3-7-19-8-4-15)5-9-20-18(25)23-12-6-16(14-23)22-10-1-2-11-22/h3-4,7-8,16H,1-2,5-6,9-14H2,(H,20,25)(H,21,24).
What are the key properties of N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide?
N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 56824019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).