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

C17H28N4O — CID 56912682

IUPAC(4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C17H28N4O/c1-3-4-8-21-16-7-9-20(12-14-10-18-19(2)11-14)13-15(16)5-6-17(21)22/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyYMDNVJKELKEZRX-JKSUJKDBSA-N
MW304.44 g/mol
LogP2.03
Rot. Bonds5

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

(4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56912682) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56912682
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C17H28N4O/c1-3-4-8-21-16-7-9-20(12-14-10-18-19(2)11-14)13-15(16)5-6-17(21)22/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyYMDNVJKELKEZRX-JKSUJKDBSA-N
XLogP2.03
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56912682) is (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YMDNVJKELKEZRX-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-4-8-21-16-7-9-20(12-14-10-18-19(2)11-14)13-15(16)5-6-17(21)22/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 304.44 g/mol, XLogP of 2.03, 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-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56912682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).