(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H26N6O — CID 164639267

IUPAC(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccnc(N2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)n1
InChIInChI=1S/C19H26N6O/c1-15-5-7-21-19(22-15)24-11-6-17-16(13-24)3-4-18(26)25(17)10-2-9-23-12-8-20-14-23/h5,7-8,12,14,16-17H,2-4,6,9-11,13H2,1H3/t16-,17+/m1/s1
InChIKeyOJYHBVFAPKMQIG-SJORKVTESA-N
MW354.46 g/mol
LogP1.89
Rot. Bonds5

About (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164639267) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164639267
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1ccnc(N2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)n1
InChIInChI=1S/C19H26N6O/c1-15-5-7-21-19(22-15)24-11-6-17-16(13-24)3-4-18(26)25(17)10-2-9-23-12-8-20-14-23/h5,7-8,12,14,16-17H,2-4,6,9-11,13H2,1H3/t16-,17+/m1/s1
InChIKeyOJYHBVFAPKMQIG-SJORKVTESA-N
XLogP1.89
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-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 (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164639267) is (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1ccnc(N2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)n1.
What is the InChIKey of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OJYHBVFAPKMQIG-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N6O/c1-15-5-7-21-19(22-15)24-11-6-17-16(13-24)3-4-18(26)25(17)10-2-9-23-12-8-20-14-23/h5,7-8,12,14,16-17H,2-4,6,9-11,13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(4-methylpyrimidin-2-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164639267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).