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

C19H28N6O — CID 56903740

IUPAC(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1n[nH]c(C)c1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)11-24-7-6-18-15(10-24)3-4-19(26)25(18)8-5-16-9-20-12-21-16/h9,12,15,18H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-,18+/m0/s1
InChIKeyZBEWUOPEMBIDRS-MAUKXSAKSA-N
MW356.47 g/mol
LogP1.81
Rot. Bonds5

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

(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903740) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903740
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1n[nH]c(C)c1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)11-24-7-6-18-15(10-24)3-4-19(26)25(18)8-5-16-9-20-12-21-16/h9,12,15,18H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-,18+/m0/s1
InChIKeyZBEWUOPEMBIDRS-MAUKXSAKSA-N
XLogP1.81
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903740) is (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1n[nH]c(C)c1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ZBEWUOPEMBIDRS-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H28N6O/c1-13-17(14(2)23-22-13)11-24-7-6-18-15(10-24)3-4-19(26)25(18)8-5-16-9-20-12-21-16/h9,12,15,18H,3-8,10-11H2,1-2H3,(H,20,21)(H,22,23)/t15-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 356.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).