8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

C24H26N6O — CID 154584646

IUPAC8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc5[nH]ncc5c4)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C24H26N6O/c31-24-20-2-1-7-25-23(20)19-5-3-16(12-22(19)27-24)15-29-8-10-30(11-9-29)18-4-6-21-17(13-18)14-26-28-21/h3-6,12-14,20H,1-2,7-11,15H2,(H,26,28)(H,27,31)
InChIKeySXJOIIDHCIZCEM-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.04
Rot. Bonds3

About 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584646) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584646
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc5[nH]ncc5c4)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C24H26N6O/c31-24-20-2-1-7-25-23(20)19-5-3-16(12-22(19)27-24)15-29-8-10-30(11-9-29)18-4-6-21-17(13-18)14-26-28-21/h3-6,12-14,20H,1-2,7-11,15H2,(H,26,28)(H,27,31)
InChIKeySXJOIIDHCIZCEM-UHFFFAOYSA-N
XLogP3.04
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584646) is 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is O=C1Nc2cc(CN3CCN(c4ccc5[nH]ncc5c4)CC3)ccc2C2=NCCCC12.
What is the InChIKey of 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is SXJOIIDHCIZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c31-24-20-2-1-7-25-23(20)19-5-3-16(12-22(19)27-24)15-29-8-10-30(11-9-29)18-4-6-21-17(13-18)14-26-28-21/h3-6,12-14,20H,1-2,7-11,15H2,(H,26,28)(H,27,31).
What are the key properties of 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 414.51 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(1H-indazol-5-yl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).