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

C16H23ClN4O3 — CID 56896783

IUPAC(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(Cn1cc(Cl)cn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C16H23ClN4O3/c17-13-8-18-20(10-13)11-16(24)19-6-4-14-12(9-19)2-3-15(23)21(14)5-1-7-22/h8,10,12,14,22H,1-7,9,11H2/t12-,14+/m0/s1
InChIKeyFSGPOTOJNCOCDV-GXTWGEPZSA-N
MW354.84 g/mol
LogP0.76
Rot. Bonds5

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

(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56896783) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56896783
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(Cn1cc(Cl)cn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C16H23ClN4O3/c17-13-8-18-20(10-13)11-16(24)19-6-4-14-12(9-19)2-3-15(23)21(14)5-1-7-22/h8,10,12,14,22H,1-7,9,11H2/t12-,14+/m0/s1
InChIKeyFSGPOTOJNCOCDV-GXTWGEPZSA-N
XLogP0.76
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56896783) is (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(Cn1cc(Cl)cn1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1.
What is the InChIKey of (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FSGPOTOJNCOCDV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c17-13-8-18-20(10-13)11-16(24)19-6-4-14-12(9-19)2-3-15(23)21(14)5-1-7-22/h8,10,12,14,22H,1-7,9,11H2/t12-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.84 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)acetyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).