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

C24H29N5O2 — CID 154584535

IUPAC10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cccnc1N1CCN(Cc2cc(CO)c3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C24H29N5O2/c1-16-4-2-7-26-23(16)29-10-8-28(9-11-29)14-17-12-18(15-30)21-20(13-17)27-24(31)19-5-3-6-25-22(19)21/h2,4,7,12-13,19,30H,3,5-6,8-11,14-15H2,1H3,(H,27,31)
InChIKeyKGVDJIIIKJKKFD-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.36
Rot. Bonds4

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

10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584535) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584535
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cccnc1N1CCN(Cc2cc(CO)c3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C24H29N5O2/c1-16-4-2-7-26-23(16)29-10-8-28(9-11-29)14-17-12-18(15-30)21-20(13-17)27-24(31)19-5-3-6-25-22(19)21/h2,4,7,12-13,19,30H,3,5-6,8-11,14-15H2,1H3,(H,27,31)
InChIKeyKGVDJIIIKJKKFD-UHFFFAOYSA-N
XLogP2.36
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584535) is 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-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-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is Cc1cccnc1N1CCN(Cc2cc(CO)c3c(c2)NC(=O)C2CCCN=C32)CC1.
What is the InChIKey of 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is KGVDJIIIKJKKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-4-2-7-26-23(16)29-10-8-28(9-11-29)14-17-12-18(15-30)21-20(13-17)27-24(31)19-5-3-6-25-22(19)21/h2,4,7,12-13,19,30H,3,5-6,8-11,14-15H2,1H3,(H,27,31).
What are the key properties of 10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
10-(hydroxymethyl)-8-[[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 419.53 g/mol, XLogP of 2.36, 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-(3-methyl-2-pyridinyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).