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

C16H27N5O — CID 56885344

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C16H27N5O/c1-17-6-8-21-15-5-7-20(11-13-9-18-19(2)10-13)12-14(15)3-4-16(21)22/h9-10,14-15,17H,3-8,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyHWDDBAGCBNDNBI-LSDHHAIUSA-N
MW305.43 g/mol
LogP0.45
Rot. Bonds5

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

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56885344) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56885344
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C16H27N5O/c1-17-6-8-21-15-5-7-20(11-13-9-18-19(2)10-13)12-14(15)3-4-16(21)22/h9-10,14-15,17H,3-8,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyHWDDBAGCBNDNBI-LSDHHAIUSA-N
XLogP0.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56885344) is (4aS,8aR)-1-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(Cc3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HWDDBAGCBNDNBI-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H27N5O/c1-17-6-8-21-15-5-7-20(11-13-9-18-19(2)10-13)12-14(15)3-4-16(21)22/h9-10,14-15,17H,3-8,11-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 305.43 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56885344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).