ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol

C32H33N5O7 — CID 144674831

IUPACethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol
SMILESCCOC(=O)Cn1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnccc4n3)cc2)cc1=O.CO
InChIInChI=1S/C31H29N5O6.CH4O/c1-5-41-28(38)19-36-15-13-21(16-27(36)37)7-6-20-8-10-22(11-9-20)26-17-23(24-18-32-14-12-25(24)33-26)29(39)34-35-30(40)42-31(2,3)4;1-2/h8-18H,5,19H2,1-4H3,(H,34,39)(H,35,40);2H,1H3
InChIKeyHGIVKQZIXLGLIU-UHFFFAOYSA-N
MW599.64 g/mol
LogP3.20
Rot. Bonds5

About ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol

ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol (PubChem CID 144674831) has the molecular formula C32H33N5O7 and a molecular weight of 599.64 g/mol. Its IUPAC name is ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol.

Molecular Properties

Compound Nameethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol
PubChem CID144674831
Molecular FormulaC32H33N5O7
Molecular Weight599.64 g/mol
Exact Mass599.24
IUPAC Nameethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol
SMILESCCOC(=O)Cn1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnccc4n3)cc2)cc1=O.CO
InChIInChI=1S/C31H29N5O6.CH4O/c1-5-41-28(38)19-36-15-13-21(16-27(36)37)7-6-20-8-10-22(11-9-20)26-17-23(24-18-32-14-12-25(24)33-26)29(39)34-35-30(40)42-31(2,3)4;1-2/h8-18H,5,19H2,1-4H3,(H,34,39)(H,35,40);2H,1H3
InChIKeyHGIVKQZIXLGLIU-UHFFFAOYSA-N
XLogP3.20
TPSA161.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol?
The IUPAC name of ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol (CID 144674831) is ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol.
What is the SMILES notation for ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol?
The canonical SMILES for ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol is CCOC(=O)Cn1ccc(C#Cc2ccc(-c3cc(C(=O)NNC(=O)OC(C)(C)C)c4cnccc4n3)cc2)cc1=O.CO.
What is the InChIKey of ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol?
The InChIKey is HGIVKQZIXLGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6.CH4O/c1-5-41-28(38)19-36-15-13-21(16-27(36)37)7-6-20-8-10-22(11-9-20)26-17-23(24-18-32-14-12-25(24)33-26)29(39)34-35-30(40)42-31(2,3)4;1-2/h8-18H,5,19H2,1-4H3,(H,34,39)(H,35,40);2H,1H3.
What are the key properties of ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol?
ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol has a molecular weight of 599.64 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-oxo-1-pyridinyl]acetate;methanol is sourced from PubChem (CID 144674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).