8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

C28H34N8O — CID 174626679

IUPAC8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3nc(-c4cnn(C5CCNCC5)c4)cc4c3C(C=O)NC=C4)cc2)CC1
InChIInChI=1S/C28H34N8O/c1-34-12-14-35(15-13-34)23-4-2-22(3-5-23)32-28-27-20(6-11-30-26(27)19-37)16-25(33-28)21-17-31-36(18-21)24-7-9-29-10-8-24/h2-6,11,16-19,24,26,29-30H,7-10,12-15H2,1H3,(H,32,33)
InChIKeyYSBQKOYYUWRXPI-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.18
Rot. Bonds6

About 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde

8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (PubChem CID 174626679) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.

Molecular Properties

Compound Name8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
PubChem CID174626679
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3nc(-c4cnn(C5CCNCC5)c4)cc4c3C(C=O)NC=C4)cc2)CC1
InChIInChI=1S/C28H34N8O/c1-34-12-14-35(15-13-34)23-4-2-22(3-5-23)32-28-27-20(6-11-30-26(27)19-37)16-25(33-28)21-17-31-36(18-21)24-7-9-29-10-8-24/h2-6,11,16-19,24,26,29-30H,7-10,12-15H2,1H3,(H,32,33)
InChIKeyYSBQKOYYUWRXPI-UHFFFAOYSA-N
XLogP3.18
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The IUPAC name of 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde (CID 174626679) is 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde.
What is the SMILES notation for 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The canonical SMILES for 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is CN1CCN(c2ccc(Nc3nc(-c4cnn(C5CCNCC5)c4)cc4c3C(C=O)NC=C4)cc2)CC1.
What is the InChIKey of 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
The InChIKey is YSBQKOYYUWRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-34-12-14-35(15-13-34)23-4-2-22(3-5-23)32-28-27-20(6-11-30-26(27)19-37)16-25(33-28)21-17-31-36(18-21)24-7-9-29-10-8-24/h2-6,11,16-19,24,26,29-30H,7-10,12-15H2,1H3,(H,32,33).
What are the key properties of 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde?
8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde has a molecular weight of 498.64 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methylpiperazin-1-yl)anilino]-6-(1-piperidin-4-ylpyrazol-4-yl)-1,2-dihydro-2,7-naphthyridine-1-carbaldehyde is sourced from PubChem (CID 174626679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).