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

C21H29N5O — CID 70758891

IUPAC(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCn3ccnc3)C2)n1
InChIInChI=1S/C21H29N5O/c1-17-4-2-5-19(23-17)15-25-12-8-20-18(14-25)6-7-21(27)26(20)11-3-10-24-13-9-22-16-24/h2,4-5,9,13,16,18,20H,3,6-8,10-12,14-15H2,1H3/t18-,20+/m0/s1
InChIKeyNPJLPPFPCPMYAJ-AZUAARDMSA-N
MW367.50 g/mol
LogP2.49
Rot. Bonds6

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

(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70758891) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70758891
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCn3ccnc3)C2)n1
InChIInChI=1S/C21H29N5O/c1-17-4-2-5-19(23-17)15-25-12-8-20-18(14-25)6-7-21(27)26(20)11-3-10-24-13-9-22-16-24/h2,4-5,9,13,16,18,20H,3,6-8,10-12,14-15H2,1H3/t18-,20+/m0/s1
InChIKeyNPJLPPFPCPMYAJ-AZUAARDMSA-N
XLogP2.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)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-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70758891) is (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCn3ccnc3)C2)n1.
What is the InChIKey of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is NPJLPPFPCPMYAJ-AZUAARDMSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17-4-2-5-19(23-17)15-25-12-8-20-18(14-25)6-7-21(27)26(20)11-3-10-24-13-9-22-16-24/h2,4-5,9,13,16,18,20H,3,6-8,10-12,14-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 367.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-imidazol-1-ylpropyl)-6-[(6-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70758891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).