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

C21H32N4O — CID 56898136

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C21H32N4O/c1-16-19(23-15-22-16)14-24-11-10-20-18(13-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h5,15,18,20H,2-4,6-14H2,1H3,(H,22,23)/t18-,20+/m0/s1
InChIKeyNCBGXQRXBOGSDJ-AZUAARDMSA-N
MW356.51 g/mol
LogP3.42
Rot. Bonds5

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

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56898136) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(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-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56898136
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1
InChIInChI=1S/C21H32N4O/c1-16-19(23-15-22-16)14-24-11-10-20-18(13-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h5,15,18,20H,2-4,6-14H2,1H3,(H,22,23)/t18-,20+/m0/s1
InChIKeyNCBGXQRXBOGSDJ-AZUAARDMSA-N
XLogP3.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(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-[2-(cyclohexen-1-yl)ethyl]-6-[(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-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56898136) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(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-[2-(cyclohexen-1-yl)ethyl]-6-[(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-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCC2=CCCCC2)C1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is NCBGXQRXBOGSDJ-AZUAARDMSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16-19(23-15-22-16)14-24-11-10-20-18(13-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h5,15,18,20H,2-4,6-14H2,1H3,(H,22,23)/t18-,20+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(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 356.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(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 56898136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).