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

C19H26N4O2 — CID 56892446

IUPAC(4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(CCN2C(=O)CC[C@H]3CN(Cc4cnc[nH]4)CC[C@H]32)o1
InChIInChI=1S/C19H26N4O2/c1-14-2-4-17(25-14)6-9-23-18-7-8-22(12-16-10-20-13-21-16)11-15(18)3-5-19(23)24/h2,4,10,13,15,18H,3,5-9,11-12H2,1H3,(H,20,21)/t15-,18+/m0/s1
InChIKeyWYIXPUANSUCJTG-MAUKXSAKSA-N
MW342.44 g/mol
LogP2.37
Rot. Bonds5

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

(4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56892446) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56892446
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(CCN2C(=O)CC[C@H]3CN(Cc4cnc[nH]4)CC[C@H]32)o1
InChIInChI=1S/C19H26N4O2/c1-14-2-4-17(25-14)6-9-23-18-7-8-22(12-16-10-20-13-21-16)11-15(18)3-5-19(23)24/h2,4,10,13,15,18H,3,5-9,11-12H2,1H3,(H,20,21)/t15-,18+/m0/s1
InChIKeyWYIXPUANSUCJTG-MAUKXSAKSA-N
XLogP2.37
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)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-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56892446) is (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ccc(CCN2C(=O)CC[C@H]3CN(Cc4cnc[nH]4)CC[C@H]32)o1.
What is the InChIKey of (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WYIXPUANSUCJTG-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-2-4-17(25-14)6-9-23-18-7-8-22(12-16-10-20-13-21-16)11-15(18)3-5-19(23)24/h2,4,10,13,15,18H,3,5-9,11-12H2,1H3,(H,20,21)/t15-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1H-imidazol-5-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56892446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).