8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one

C24H33N5O2 — CID 154584648

IUPAC8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1NC2CC(CN3CCN(c4ccc5oncc5c4)CC3)CCC2C2NCCCC12
InChIInChI=1S/C24H33N5O2/c30-24-20-2-1-7-25-23(20)19-5-3-16(12-21(19)27-24)15-28-8-10-29(11-9-28)18-4-6-22-17(13-18)14-26-31-22/h4,6,13-14,16,19-21,23,25H,1-3,5,7-12,15H2,(H,27,30)
InChIKeyQFZVEWFENCFJCF-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.23
Rot. Bonds3

About 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584648) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584648
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1NC2CC(CN3CCN(c4ccc5oncc5c4)CC3)CCC2C2NCCCC12
InChIInChI=1S/C24H33N5O2/c30-24-20-2-1-7-25-23(20)19-5-3-16(12-21(19)27-24)15-28-8-10-29(11-9-28)18-4-6-22-17(13-18)14-26-31-22/h4,6,13-14,16,19-21,23,25H,1-3,5,7-12,15H2,(H,27,30)
InChIKeyQFZVEWFENCFJCF-UHFFFAOYSA-N
XLogP2.23
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 154584648) is 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one is O=C1NC2CC(CN3CCN(c4ccc5oncc5c4)CC3)CCC2C2NCCCC12.
What is the InChIKey of 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is QFZVEWFENCFJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c30-24-20-2-1-7-25-23(20)19-5-3-16(12-21(19)27-24)15-28-8-10-29(11-9-28)18-4-6-22-17(13-18)14-26-31-22/h4,6,13-14,16,19-21,23,25H,1-3,5,7-12,15H2,(H,27,30).
What are the key properties of 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 423.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1,2-benzoxazol-5-yl)piperazin-1-yl]methyl]-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).