(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H30N4O2 — CID 56890388

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C19H30N4O2/c1-14(2)11-23-17-8-9-22(13-16(17)5-7-19(23)25)18(24)6-4-15-10-20-21(3)12-15/h10,12,14,16-17H,4-9,11,13H2,1-3H3/t16-,17+/m0/s1
InChIKeyARQUKHHUGLZMKY-DLBZAZTESA-N
MW346.48 g/mol
LogP1.85
Rot. Bonds5

About (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56890388) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56890388
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C19H30N4O2/c1-14(2)11-23-17-8-9-22(13-16(17)5-7-19(23)25)18(24)6-4-15-10-20-21(3)12-15/h10,12,14,16-17H,4-9,11,13H2,1-3H3/t16-,17+/m0/s1
InChIKeyARQUKHHUGLZMKY-DLBZAZTESA-N
XLogP1.85
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-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-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56890388) is (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ARQUKHHUGLZMKY-DLBZAZTESA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14(2)11-23-17-8-9-22(13-16(17)5-7-19(23)25)18(24)6-4-15-10-20-21(3)12-15/h10,12,14,16-17H,4-9,11,13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 346.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56890388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).