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

C19H27N3O3 — CID 56887450

IUPAC(4aS,8aR)-1-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]21
InChIInChI=1S/C19H27N3O3/c1-2-3-11-22-16-9-12-21(13-15(16)7-8-18(22)24)19(25)14-20-10-5-4-6-17(20)23/h4-6,10,15-16H,2-3,7-9,11-14H2,1H3/t15-,16+/m0/s1
InChIKeyYCPRWZNBXBFHAC-JKSUJKDBSA-N
MW345.44 g/mol
LogP1.49
Rot. Bonds5

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

(4aS,8aR)-1-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56887450) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-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-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56887450
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(4aS,8aR)-1-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]21
InChIInChI=1S/C19H27N3O3/c1-2-3-11-22-16-9-12-21(13-15(16)7-8-18(22)24)19(25)14-20-10-5-4-6-17(20)23/h4-6,10,15-16H,2-3,7-9,11-14H2,1H3/t15-,16+/m0/s1
InChIKeyYCPRWZNBXBFHAC-JKSUJKDBSA-N
XLogP1.49
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-butyl-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-butyl-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-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56887450) is (4aS,8aR)-1-butyl-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-butyl-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-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YCPRWZNBXBFHAC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-2-3-11-22-16-9-12-21(13-15(16)7-8-18(22)24)19(25)14-20-10-5-4-6-17(20)23/h4-6,10,15-16H,2-3,7-9,11-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-[2-(2-oxo-1-pyridinyl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-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 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-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 56887450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).