10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

C23H27N5O2 — CID 154584534

IUPAC10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccccn4)CC3)cc(CO)c2C2=NCCCC12
InChIInChI=1S/C23H27N5O2/c29-15-17-12-16(13-19-21(17)22-18(23(30)26-19)4-3-7-25-22)14-27-8-10-28(11-9-27)20-5-1-2-6-24-20/h1-2,5-6,12-13,18,29H,3-4,7-11,14-15H2,(H,26,30)
InChIKeyHWHUGRQULSAWOY-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.05
Rot. Bonds4

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

10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584534) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584534
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccccn4)CC3)cc(CO)c2C2=NCCCC12
InChIInChI=1S/C23H27N5O2/c29-15-17-12-16(13-19-21(17)22-18(23(30)26-19)4-3-7-25-22)14-27-8-10-28(11-9-27)20-5-1-2-6-24-20/h1-2,5-6,12-13,18,29H,3-4,7-11,14-15H2,(H,26,30)
InChIKeyHWHUGRQULSAWOY-UHFFFAOYSA-N
XLogP2.05
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584534) is 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is O=C1Nc2cc(CN3CCN(c4ccccn4)CC3)cc(CO)c2C2=NCCCC12.
What is the InChIKey of 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is HWHUGRQULSAWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c29-15-17-12-16(13-19-21(17)22-18(23(30)26-19)4-3-7-25-22)14-27-8-10-28(11-9-27)20-5-1-2-6-24-20/h1-2,5-6,12-13,18,29H,3-4,7-11,14-15H2,(H,26,30).
What are the key properties of 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 405.50 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(hydroxymethyl)-8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).