(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one

C23H23N7O5 — CID 136634520

IUPAC(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
SMILESCOc1cc(-n2ccc(N3CCO[C@H]([C@@H](O)c4nc5ccc(CN)cc5c(=O)[nH]4)C3=O)n2)ccn1
InChIInChI=1S/C23H23N7O5/c1-34-18-11-14(4-6-25-18)30-7-5-17(28-30)29-8-9-35-20(23(29)33)19(31)21-26-16-3-2-13(12-24)10-15(16)22(32)27-21/h2-7,10-11,19-20,31H,8-9,12,24H2,1H3,(H,26,27,32)/t19-,20-/m1/s1
InChIKeyBBPWNBQGVCVOBQ-WOJBJXKFSA-N
MW477.48 g/mol
LogP0.44
Rot. Bonds6

About (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one

(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one (PubChem CID 136634520) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one.

Molecular Properties

Compound Name(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
PubChem CID136634520
Molecular FormulaC23H23N7O5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
SMILESCOc1cc(-n2ccc(N3CCO[C@H]([C@@H](O)c4nc5ccc(CN)cc5c(=O)[nH]4)C3=O)n2)ccn1
InChIInChI=1S/C23H23N7O5/c1-34-18-11-14(4-6-25-18)30-7-5-17(28-30)29-8-9-35-20(23(29)33)19(31)21-26-16-3-2-13(12-24)10-15(16)22(32)27-21/h2-7,10-11,19-20,31H,8-9,12,24H2,1H3,(H,26,27,32)/t19-,20-/m1/s1
InChIKeyBBPWNBQGVCVOBQ-WOJBJXKFSA-N
XLogP0.44
TPSA161.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
The IUPAC name of (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one (CID 136634520) is (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one.
What is the SMILES notation for (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
The canonical SMILES for (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one is COc1cc(-n2ccc(N3CCO[C@H]([C@@H](O)c4nc5ccc(CN)cc5c(=O)[nH]4)C3=O)n2)ccn1.
What is the InChIKey of (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
The InChIKey is BBPWNBQGVCVOBQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H23N7O5/c1-34-18-11-14(4-6-25-18)30-7-5-17(28-30)29-8-9-35-20(23(29)33)19(31)21-26-16-3-2-13(12-24)10-15(16)22(32)27-21/h2-7,10-11,19-20,31H,8-9,12,24H2,1H3,(H,26,27,32)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one?
(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one has a molecular weight of 477.48 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one is sourced from PubChem (CID 136634520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).