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

C20H26N4O2 — CID 56902305

IUPAC(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccc(C)o3)C2)nn1
InChIInChI=1S/C20H26N4O2/c1-14-3-7-19(22-21-14)23-11-10-18-16(13-23)5-8-20(25)24(18)12-9-17-6-4-15(2)26-17/h3-4,6-7,16,18H,5,8-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyPNHPMDAPWOQPAA-FUHWJXTLSA-N
MW354.45 g/mol
LogP2.75
Rot. Bonds4

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

(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902305) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902305
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccc(C)o3)C2)nn1
InChIInChI=1S/C20H26N4O2/c1-14-3-7-19(22-21-14)23-11-10-18-16(13-23)5-8-20(25)24(18)12-9-17-6-4-15(2)26-17/h3-4,6-7,16,18H,5,8-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyPNHPMDAPWOQPAA-FUHWJXTLSA-N
XLogP2.75
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aS,8aR)-6-(furan-2-ylmethyl)-1-[2-(5-methylfuran-2-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908268
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56910512
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882583
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902656
(3S)-N-[(5-methylfuran-2-yl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-amine
CID 95340373
(3R)-4-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455835
(4aS,8aR)-1-(3-methylbutyl)-6-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70713237
6-[(4aS,8aR)-2-oxo-1-(2-pyridin-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
CID 70710877
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914561
(4aS,8aR)-1-(2-methylpropyl)-6-pyridin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70715897
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133135271
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915102

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902305) is (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccc(C)o3)C2)nn1.
What is the InChIKey of (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PNHPMDAPWOQPAA-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-3-7-19(22-21-14)23-11-10-18-16(13-23)5-8-20(25)24(18)12-9-17-6-4-15(2)26-17/h3-4,6-7,16,18H,5,8-13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(6-methylpyridazin-3-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).