9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C21H22N6O — CID 25097514

IUPAC9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCn1cc(-c2ccc3c(N[C@H]4CCCNC4)nc4cc[nH]c(=O)c4c3c2)cn1
InChIInChI=1S/C21H22N6O/c1-27-12-14(10-24-27)13-4-5-16-17(9-13)19-18(6-8-23-21(19)28)26-20(16)25-15-3-2-7-22-11-15/h4-6,8-10,12,15,22H,2-3,7,11H2,1H3,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyZLMVNKNLJZLLOL-HNNXBMFYSA-N
MW374.45 g/mol
LogP2.64
Rot. Bonds3

About 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 25097514) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID25097514
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCn1cc(-c2ccc3c(N[C@H]4CCCNC4)nc4cc[nH]c(=O)c4c3c2)cn1
InChIInChI=1S/C21H22N6O/c1-27-12-14(10-24-27)13-4-5-16-17(9-13)19-18(6-8-23-21(19)28)26-20(16)25-15-3-2-7-22-11-15/h4-6,8-10,12,15,22H,2-3,7,11H2,1H3,(H,23,28)(H,25,26)/t15-/m0/s1
InChIKeyZLMVNKNLJZLLOL-HNNXBMFYSA-N
XLogP2.64
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 25097514) is 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is Cn1cc(-c2ccc3c(N[C@H]4CCCNC4)nc4cc[nH]c(=O)c4c3c2)cn1.
What is the InChIKey of 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is ZLMVNKNLJZLLOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-27-12-14(10-24-27)13-4-5-16-17(9-13)19-18(6-8-23-21(19)28)26-20(16)25-15-3-2-7-22-11-15/h4-6,8-10,12,15,22H,2-3,7,11H2,1H3,(H,23,28)(H,25,26)/t15-/m0/s1.
What are the key properties of 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 374.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrazol-4-yl)-6-[[(3S)-piperidin-3-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 25097514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).