1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C22H23N7O4 — CID 90077580

IUPAC1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC[C@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnn(C)c5)nc4c32)CC1
InChIInChI=1S/C22H23N7O4/c1-12(30)21(32)28-7-5-14(6-8-28)29-19-15(20(31)26-22(29)33)10-23-17-4-3-16(25-18(17)19)13-9-24-27(2)11-13/h3-4,9-12,14,30H,5-8H2,1-2H3,(H,26,31,33)/t12-/m0/s1
InChIKeyPKGWSLJREQTSCK-LBPRGKRZSA-N
MW449.47 g/mol
LogP0.58
Rot. Bonds3

About 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077580) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077580
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC[C@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnn(C)c5)nc4c32)CC1
InChIInChI=1S/C22H23N7O4/c1-12(30)21(32)28-7-5-14(6-8-28)29-19-15(20(31)26-22(29)33)10-23-17-4-3-16(25-18(17)19)13-9-24-27(2)11-13/h3-4,9-12,14,30H,5-8H2,1-2H3,(H,26,31,33)/t12-/m0/s1
InChIKeyPKGWSLJREQTSCK-LBPRGKRZSA-N
XLogP0.58
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077580) is 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C[C@H](O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnn(C)c5)nc4c32)CC1.
What is the InChIKey of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PKGWSLJREQTSCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-12(30)21(32)28-7-5-14(6-8-28)29-19-15(20(31)26-22(29)33)10-23-17-4-3-16(25-18(17)19)13-9-24-27(2)11-13/h3-4,9-12,14,30H,5-8H2,1-2H3,(H,26,31,33)/t12-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 449.47 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-9-(1-methylpyrazol-4-yl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).