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

C19H33N5O — CID 56896363

IUPAC(4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCc1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)[nH]1
InChIInChI=1S/C19H33N5O/c1-3-4-5-18-21-12-16(22-18)14-23-10-8-17-15(13-23)6-7-19(25)24(17)11-9-20-2/h12,15,17,20H,3-11,13-14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyOMZJBAXVZKPICV-DOTOQJQBSA-N
MW347.51 g/mol
LogP1.78
Rot. Bonds8

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

(4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56896363) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56896363
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name(4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCc1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)[nH]1
InChIInChI=1S/C19H33N5O/c1-3-4-5-18-21-12-16(22-18)14-23-10-8-17-15(13-23)6-7-19(25)24(17)11-9-20-2/h12,15,17,20H,3-11,13-14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyOMZJBAXVZKPICV-DOTOQJQBSA-N
XLogP1.78
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-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)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56896363) is (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCc1ncc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCNC)C2)[nH]1.
What is the InChIKey of (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OMZJBAXVZKPICV-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H33N5O/c1-3-4-5-18-21-12-16(22-18)14-23-10-8-17-15(13-23)6-7-19(25)24(17)11-9-20-2/h12,15,17,20H,3-11,13-14H2,1-2H3,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 347.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56896363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).