(4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H27N3O3 — CID 56906144

IUPAC(4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]21
InChIInChI=1S/C19H27N3O3/c1-14(2)11-22-16-8-10-21(12-15(16)6-7-18(22)24)19(25)13-20-9-4-3-5-17(20)23/h3-5,9,14-16H,6-8,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGKXMSIAGQGYXKP-JKSUJKDBSA-N
MW345.44 g/mol
LogP1.34
Rot. Bonds4

About (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56906144) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56906144
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CN1C(=O)CC[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]21
InChIInChI=1S/C19H27N3O3/c1-14(2)11-22-16-8-10-21(12-15(16)6-7-18(22)24)19(25)13-20-9-4-3-5-17(20)23/h3-5,9,14-16H,6-8,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyGKXMSIAGQGYXKP-JKSUJKDBSA-N
XLogP1.34
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)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-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56906144) is (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-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-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CN1C(=O)CC[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GKXMSIAGQGYXKP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)11-22-16-8-10-21(12-15(16)6-7-18(22)24)19(25)13-20-9-4-3-5-17(20)23/h3-5,9,14-16H,6-8,10-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-methylpropyl)-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 345.44 g/mol, XLogP of 1.34, 4 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-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56906144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).