2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one

C32H28N8O5 — CID 137014939

IUPAC2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one
SMILESCOc1ccc(CNc2nccc3cc4nc([C@H](O)C5OCCN(c6ccn(-c7ccncc7)n6)C5=O)[nH]c(=O)c4cc23)cc1
InChIInChI=1S/C32H28N8O5/c1-44-22-4-2-19(3-5-22)18-35-29-23-17-24-25(16-20(23)6-12-34-29)36-30(37-31(24)42)27(41)28-32(43)39(14-15-45-28)26-9-13-40(38-26)21-7-10-33-11-8-21/h2-13,16-17,27-28,41H,14-15,18H2,1H3,(H,34,35)(H,36,37,42)/t27-,28?/m1/s1
InChIKeyDZLDVCLZPXMRQH-QXPUDEPPSA-N
MW604.63 g/mol
LogP3.14
Rot. Bonds8

About 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one

2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one (PubChem CID 137014939) has the molecular formula C32H28N8O5 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one.

Molecular Properties

Compound Name2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one
PubChem CID137014939
Molecular FormulaC32H28N8O5
Molecular Weight604.63 g/mol
Exact Mass604.22
IUPAC Name2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one
SMILESCOc1ccc(CNc2nccc3cc4nc([C@H](O)C5OCCN(c6ccn(-c7ccncc7)n6)C5=O)[nH]c(=O)c4cc23)cc1
InChIInChI=1S/C32H28N8O5/c1-44-22-4-2-19(3-5-22)18-35-29-23-17-24-25(16-20(23)6-12-34-29)36-30(37-31(24)42)27(41)28-32(43)39(14-15-45-28)26-9-13-40(38-26)21-7-10-33-11-8-21/h2-13,16-17,27-28,41H,14-15,18H2,1H3,(H,34,35)(H,36,37,42)/t27-,28?/m1/s1
InChIKeyDZLDVCLZPXMRQH-QXPUDEPPSA-N
XLogP3.14
TPSA160.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one?
The IUPAC name of 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one (CID 137014939) is 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one.
What is the SMILES notation for 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one?
The canonical SMILES for 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one is COc1ccc(CNc2nccc3cc4nc([C@H](O)C5OCCN(c6ccn(-c7ccncc7)n6)C5=O)[nH]c(=O)c4cc23)cc1.
What is the InChIKey of 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one?
The InChIKey is DZLDVCLZPXMRQH-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H28N8O5/c1-44-22-4-2-19(3-5-22)18-35-29-23-17-24-25(16-20(23)6-12-34-29)36-30(37-31(24)42)27(41)28-32(43)39(14-15-45-28)26-9-13-40(38-26)21-7-10-33-11-8-21/h2-13,16-17,27-28,41H,14-15,18H2,1H3,(H,34,35)(H,36,37,42)/t27-,28?/m1/s1.
What are the key properties of 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one?
2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one has a molecular weight of 604.63 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-hydroxy-[6-[(4-methoxyphenyl)methylamino]-4-oxo-3H-pyrido[3,4-g]quinazolin-2-yl]methyl]-4-(1-pyridin-4-ylpyrazol-3-yl)morpholin-3-one is sourced from PubChem (CID 137014939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).