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

C21H32N4O — CID 56903707

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)cn1
InChIInChI=1S/C21H32N4O/c1-23-14-18(13-22-23)15-24-11-10-20-19(16-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h5,13-14,19-20H,2-4,6-12,15-16H2,1H3/t19-,20+/m0/s1
InChIKeyMJXOTPFHLKQORT-VQTJNVASSA-N
MW356.51 g/mol
LogP3.12
Rot. Bonds5

About (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903707) 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-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903707
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)cn1
InChIInChI=1S/C21H32N4O/c1-23-14-18(13-22-23)15-24-11-10-20-19(16-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h5,13-14,19-20H,2-4,6-12,15-16H2,1H3/t19-,20+/m0/s1
InChIKeyMJXOTPFHLKQORT-VQTJNVASSA-N
XLogP3.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903707) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-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-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)cn1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MJXOTPFHLKQORT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H32N4O/c1-23-14-18(13-22-23)15-24-11-10-20-19(16-24)7-8-21(26)25(20)12-9-17-5-3-2-4-6-17/h5,13-14,19-20H,2-4,6-12,15-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-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-[(1-methylpyrazol-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 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).