(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H28N4O2 — CID 56882598

IUPAC(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3ncccn3)CC[C@H]21
InChIInChI=1S/C19H28N4O2/c1-14(2)6-11-23-16-7-10-22(13-15(16)4-5-18(23)24)19(25)12-17-20-8-3-9-21-17/h3,8-9,14-16H,4-7,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyWKAMAOURAZBDHN-JKSUJKDBSA-N
MW344.46 g/mol
LogP1.90
Rot. Bonds5

About (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56882598) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56882598
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3ncccn3)CC[C@H]21
InChIInChI=1S/C19H28N4O2/c1-14(2)6-11-23-16-7-10-22(13-15(16)4-5-18(23)24)19(25)12-17-20-8-3-9-21-17/h3,8-9,14-16H,4-7,10-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyWKAMAOURAZBDHN-JKSUJKDBSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-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-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56882598) is (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)Cc3ncccn3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WKAMAOURAZBDHN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(2)6-11-23-16-7-10-22(13-15(16)4-5-18(23)24)19(25)12-17-20-8-3-9-21-17/h3,8-9,14-16H,4-7,10-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 344.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methylbutyl)-6-(2-pyrimidin-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56882598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).