4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

C27H26N6O3 — CID 172555264

IUPAC4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCOC1(C#Cc2ccc(CN(C(=O)c3ccc4nc(N)c5cnn(C)c5c4c3)C3CC3)nc2)COC1
InChIInChI=1S/C27H26N6O3/c1-32-24-21-11-18(4-8-23(21)31-25(28)22(24)13-30-32)26(34)33(20-6-7-20)14-19-5-3-17(12-29-19)9-10-27(35-2)15-36-16-27/h3-5,8,11-13,20H,6-7,14-16H2,1-2H3,(H2,28,31)
InChIKeyLQDZPHPJKNAHPE-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.67
Rot. Bonds5

About 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 172555264) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID172555264
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCOC1(C#Cc2ccc(CN(C(=O)c3ccc4nc(N)c5cnn(C)c5c4c3)C3CC3)nc2)COC1
InChIInChI=1S/C27H26N6O3/c1-32-24-21-11-18(4-8-23(21)31-25(28)22(24)13-30-32)26(34)33(20-6-7-20)14-19-5-3-17(12-29-19)9-10-27(35-2)15-36-16-27/h3-5,8,11-13,20H,6-7,14-16H2,1-2H3,(H2,28,31)
InChIKeyLQDZPHPJKNAHPE-UHFFFAOYSA-N
XLogP2.67
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 172555264) is 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is COC1(C#Cc2ccc(CN(C(=O)c3ccc4nc(N)c5cnn(C)c5c4c3)C3CC3)nc2)COC1.
What is the InChIKey of 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is LQDZPHPJKNAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-32-24-21-11-18(4-8-23(21)31-25(28)22(24)13-30-32)26(34)33(20-6-7-20)14-19-5-3-17(12-29-19)9-10-27(35-2)15-36-16-27/h3-5,8,11-13,20H,6-7,14-16H2,1-2H3,(H2,28,31).
What are the key properties of 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclopropyl-N-[[5-[2-(3-methoxyoxetan-3-yl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 172555264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).