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

C21H30N4O3 — CID 126464981

IUPAC(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)o1
InChIInChI=1S/C21H30N4O3/c1-27-15-19-5-4-18(28-19)14-24-11-7-20-17(13-24)3-6-21(26)25(20)10-2-9-23-12-8-22-16-23/h4-5,8,12,16-17,20H,2-3,6-7,9-11,13-15H2,1H3/t17-,20+/m1/s1
InChIKeyAWBVVKHOJCDXKE-XLIONFOSSA-N
MW386.50 g/mol
LogP2.53
Rot. Bonds8

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

(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 126464981) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID126464981
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)o1
InChIInChI=1S/C21H30N4O3/c1-27-15-19-5-4-18(28-19)14-24-11-7-20-17(13-24)3-6-21(26)25(20)10-2-9-23-12-8-22-16-23/h4-5,8,12,16-17,20H,2-3,6-7,9-11,13-15H2,1H3/t17-,20+/m1/s1
InChIKeyAWBVVKHOJCDXKE-XLIONFOSSA-N
XLogP2.53
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-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 (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 126464981) is (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)o1.
What is the InChIKey of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is AWBVVKHOJCDXKE-XLIONFOSSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-27-15-19-5-4-18(28-19)14-24-11-7-20-17(13-24)3-6-21(26)25(20)10-2-9-23-12-8-22-16-23/h4-5,8,12,16-17,20H,2-3,6-7,9-11,13-15H2,1H3/t17-,20+/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 386.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-[[5-(methoxymethyl)furan-2-yl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 126464981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).