1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C22H29BN4O5 — CID 59216466

IUPAC1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C22H29BN4O5/c1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27/h6-7,12-14H,8-11H2,1-5H3,(H,24,25)
InChIKeyAPYSBGYPROTMCI-UHFFFAOYSA-N
MW440.31 g/mol
LogP1.30
Rot. Bonds4

About 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 59216466) has the molecular formula C22H29BN4O5 and a molecular weight of 440.31 g/mol. Its IUPAC name is 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID59216466
Molecular FormulaC22H29BN4O5
Molecular Weight440.31 g/mol
Exact Mass440.22
IUPAC Name1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C22H29BN4O5/c1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27/h6-7,12-14H,8-11H2,1-5H3,(H,24,25)
InChIKeyAPYSBGYPROTMCI-UHFFFAOYSA-N
XLogP1.30
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 59216466) is 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is APYSBGYPROTMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN4O5/c1-21(2)22(3,4)32-23(31-21)16-12-17(20(29)26(5)14-16)25-18-7-6-15(13-24-18)19(28)27-8-10-30-11-9-27/h6-7,12-14H,8-11H2,1-5H3,(H,24,25).
What are the key properties of 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 440.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 59216466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).