(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H29N5O3 — CID 56881404

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCNC(=O)C3)CC[C@H]21
InChIInChI=1S/C17H29N5O3/c18-5-1-7-22-14-4-8-21(10-13(14)2-3-16(22)24)17(25)12-20-9-6-19-15(23)11-20/h13-14H,1-12,18H2,(H,19,23)/t13-,14+/m0/s1
InChIKeyICIQYHGKMONSTQ-UONOGXRCSA-N
MW351.45 g/mol
LogP-1.39
Rot. Bonds5

About (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56881404) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56881404
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCNC(=O)C3)CC[C@H]21
InChIInChI=1S/C17H29N5O3/c18-5-1-7-22-14-4-8-21(10-13(14)2-3-16(22)24)17(25)12-20-9-6-19-15(23)11-20/h13-14H,1-12,18H2,(H,19,23)/t13-,14+/m0/s1
InChIKeyICIQYHGKMONSTQ-UONOGXRCSA-N
XLogP-1.39
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56881404) is (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(C(=O)CN3CCNC(=O)C3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ICIQYHGKMONSTQ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H29N5O3/c18-5-1-7-22-14-4-8-21(10-13(14)2-3-16(22)24)17(25)12-20-9-6-19-15(23)11-20/h13-14H,1-12,18H2,(H,19,23)/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 351.45 g/mol, XLogP of -1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(3-oxopiperazin-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56881404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).