8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

C23H26ClN5O — CID 154584510

IUPAC8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ncccc3Cl)CC2)cc2c1C1=NCCCC1C(=O)N2
InChIInChI=1S/C23H26ClN5O/c1-15-12-16(13-19-20(15)21-17(23(30)27-19)4-2-6-25-21)14-28-8-10-29(11-9-28)22-18(24)5-3-7-26-22/h3,5,7,12-13,17H,2,4,6,8-11,14H2,1H3,(H,27,30)
InChIKeyLRUCZOYBPIGCSM-UHFFFAOYSA-N
MW423.95 g/mol
LogP3.52
Rot. Bonds3

About 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584510) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584510
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ncccc3Cl)CC2)cc2c1C1=NCCCC1C(=O)N2
InChIInChI=1S/C23H26ClN5O/c1-15-12-16(13-19-20(15)21-17(23(30)27-19)4-2-6-25-21)14-28-8-10-29(11-9-28)22-18(24)5-3-7-26-22/h3,5,7,12-13,17H,2,4,6,8-11,14H2,1H3,(H,27,30)
InChIKeyLRUCZOYBPIGCSM-UHFFFAOYSA-N
XLogP3.52
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584510) is 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(CN2CCN(c3ncccc3Cl)CC2)cc2c1C1=NCCCC1C(=O)N2.
What is the InChIKey of 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is LRUCZOYBPIGCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-15-12-16(13-19-20(15)21-17(23(30)27-19)4-2-6-25-21)14-28-8-10-29(11-9-28)22-18(24)5-3-7-26-22/h3,5,7,12-13,17H,2,4,6,8-11,14H2,1H3,(H,27,30).
What are the key properties of 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 423.95 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).