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

C18H31N5O — CID 56884621

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)c(C)[nH]1
InChIInChI=1S/C18H31N5O/c1-3-17-20-13(2)15(21-17)12-22-10-7-16-14(11-22)5-6-18(24)23(16)9-4-8-19/h14,16H,3-12,19H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyFODKAVGQLANQSE-GOEBONIOSA-N
MW333.48 g/mol
LogP1.44
Rot. Bonds6

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

(4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56884621) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56884621
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)c(C)[nH]1
InChIInChI=1S/C18H31N5O/c1-3-17-20-13(2)15(21-17)12-22-10-7-16-14(11-22)5-6-18(24)23(16)9-4-8-19/h14,16H,3-12,19H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyFODKAVGQLANQSE-GOEBONIOSA-N
XLogP1.44
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-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-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56884621) is (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-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-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)c(C)[nH]1.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FODKAVGQLANQSE-GOEBONIOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-3-17-20-13(2)15(21-17)12-22-10-7-16-14(11-22)5-6-18(24)23(16)9-4-8-19/h14,16H,3-12,19H2,1-2H3,(H,20,21)/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 333.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56884621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).