5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one

C17H28N4O3 — CID 118946387

IUPAC5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESNCCC(=O)N1CCC(CC(=O)N2CCC3NC(=O)CC3C2)CC1
InChIInChI=1S/C17H28N4O3/c18-5-1-16(23)20-6-2-12(3-7-20)9-17(24)21-8-4-14-13(11-21)10-15(22)19-14/h12-14H,1-11,18H2,(H,19,22)
InChIKeyIXKQJNSZPATKQP-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.30
Rot. Bonds4

About 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one

5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 118946387) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID118946387
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESNCCC(=O)N1CCC(CC(=O)N2CCC3NC(=O)CC3C2)CC1
InChIInChI=1S/C17H28N4O3/c18-5-1-16(23)20-6-2-12(3-7-20)9-17(24)21-8-4-14-13(11-21)10-15(22)19-14/h12-14H,1-11,18H2,(H,19,22)
InChIKeyIXKQJNSZPATKQP-UHFFFAOYSA-N
XLogP-0.30
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one (CID 118946387) is 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one is NCCC(=O)N1CCC(CC(=O)N2CCC3NC(=O)CC3C2)CC1.
What is the InChIKey of 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is IXKQJNSZPATKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c18-5-1-16(23)20-6-2-12(3-7-20)9-17(24)21-8-4-14-13(11-21)10-15(22)19-14/h12-14H,1-11,18H2,(H,19,22).
What are the key properties of 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 336.44 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(3-aminopropanoyl)piperidin-4-yl]acetyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 118946387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).